Protonating metal-metal bonds: Changing the metal-metal interaction from bonding, to nonbonding, and to antibonding - Peeref (2024)

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Article Chemistry, Multidisciplinary

EDA-NOCV Analysis of Donor-Base-Stabilized Elusive Monomeric Aluminum Phosphides [(L)P-Al(L′); L, L′ = cAACMe, NHCMe, PMe3]

Maria Francis, Sudipta Roy

Summary: This study reports on the stability and bonding analysis of donor-base stabilized monomeric AlP species. The analysis shows that these species are synthetically viable in the laboratory. The C-L-P bond is a partial double bond, while the C-L/P-L-Al bond is a single bond. The central P-Al bond can be either a covalent bond or a dative sigma bond, depending on the ligands attached.

Article Biochemistry & Molecular Biology

Ga & BULL;& BULL;& BULL;C Triel Bonds-Why They Are Not Strong Enough to Change Trigonal Configuration into Tetrahedral One: DFT Calculations on Dimers That Occur in Crystal Structures

Slawomir J. Grabowski

Summary: Structures with trigonal coordination of gallium center interacting with electron rich carbon sites are examined. These interactions, classified as Ga···C triel bonds, are scrutinized for their properties and potential importance in catalytic processes. Geometrical parameters of the corresponding species are also described. Despite the strong interactions in dimers, the Ga···C triel bonds discussed in this study, also known as π-hole bonds, do not alter the trigonal configuration of the gallium center into tetrahedral. Electrostatic forces are the main contributors to the stabilization of these structures. Crystal structures from the Cambridge Structural Database (CSD) were analyzed to find examples of gallium centers linked to CC bonds of Lewis base units. Majority of the structures found in CSD exhibit parallel stacking-like arrangements of species containing Ga-centers. Interactions within dimers analyzed consist of several local intermolecular atom-atom interactions, primarily Ga···C links, not classified as three-centered as in typical hydrogen bonds and other interactions. DFT results were supported by the quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO), and energy decomposition analysis (EDA) approaches.

Article Chemistry, Multidisciplinary

Pd(II)-Mediated Activation of Halonitriles in Different Solvents: Role of Noncovalent Interactions and Isolation of a Pd(0)/Pd(II) Complex

Atash V. Gurbanov, Rosa M. Gomila, Antonio Frontera, Namiq Q. Shikhaliyev, Nazrin R. Zeynalli, Kamran T. Mahmudov, Armando J. L. Pombeiro

Summary: The cooperation of a coordination bond and noncovalent interactions in the presence of Pd(II) mediates the activation of nitrile groups at specific reaction conditions, leading to the formation of various organic, supramolecular, and coordination compounds.

Article Chemistry, Multidisciplinary

Magnetic Coupling Control in Triangulene Dimers

Hongde Yu, Thomas Heine

Summary: This study discovers a method to control and enhance magnetic interactions by twisting molecular fragments, providing insights into metal-free magnetism. Ferromagnetic coupling is achieved in nitrogen-doped triangulene dimers, representing a novel phenomenon in the field.

Article Chemistry, Physical

Mimicking the C-2 molecule: M2B2 and M3B2+ clusters (M = Li, Na) and the reactivity of the N-heterocyclic carbene bound Li2B2 complex

Yu-Qian Liu, Gai-Ru Yan, Li-Juan Cui, Bing Yan, Sudip Pan, Zhong-Hua Cui

Summary: C-2 has sparked debate among scientists for its bonding situation. This study reveals that M2B2 and M3B2+ (M = Li, Na) exhibit similar covalent bonding patterns to C-2. Charge transfer and salt complex formations contribute to the stability of these molecules. Additionally, the reactivity of Li2B2(NHC)(2) and B-2(NHC)(2) complexes towards CO2, CO, and N-2 is compared, indicating higher stability and activation in L-Li2B2(NHC)(2).

Article Chemistry, Physical

Photoswitchable nonlinear optical properties of azobenzene-based supramolecular complexes: insights from density functional theory

Aqsa Nisar, Sobia Tabassum, Khurshid Ayub, Tariq Mahmood, Hamad AlMohamadi, Asim Laeeq Khan, Muhammad Yasin, R. Nawaz, Mazhar Amjad Gilani

Summary: Density functional theory (DFT) calculations were used to evaluate the properties of supramolecular assemblies containing azobenzene and alkoxystilbazole subunits. The electronic, linear, and nonlinear optical properties of these complexes were analyzed, and the nature of inter- and intra-molecular interactions was validated. The results demonstrated that the substitution of electron-withdrawing groups on the azobenzene moiety could enhance the nonlinear optical response of the systems. The beta(0) values of the E (trans) and Z (cis) forms were compared to show the photoinduced switching mechanism.

Review Chemistry, Multidisciplinary

Non-covalent interactions (NCIs) in π-conjugated functional materials: advances and perspectives

Ashanul Haque, Khalaf M. Alenezi, Muhammad S. Khan, Wai-Yeung Wong, Paul R. Raithby

Summary: The design and development of functional materials with practical applications require high standards. Understanding and controlling inter- and intra-molecular interactions offer opportunities for designing new materials. Manipulating the molecular structure can significantly alter these interactions and enhance the properties and functions of the material. Non-covalent interactions (NCIs) have been found to have beneficial effects, indicating that manipulating NCIs can generate functional materials with various physical properties for applications in catalysis, drug delivery, crystal engineering, etc. This review aims to explore the implications of NCIs on molecular packing, optical properties, and applications of functional pi-conjugated materials. Additionally, it attempts to delineate the effects of weak interactions on opto-electronic (O-E) applications.

Article Chemistry, Physical

A reliable and efficient resonance theory based on analysis of DFT wave functions

Yang Wang

Summary: This study introduces an efficient quantitative resonance theory to overcome the limitations of the MO methods, offering insights into complex chemical problems such as hydrogen bonding and Diels-Alder reactions. The method is insensitive to the basis set employed and provides valuable information about bonding systems mixing both sigma and pi electrons.

Article Chemistry, Physical

Charge-Shifted Weak Noncovalent Interactions in the Atmospherically Important OCS Microhydrates

Saptarsi Mondal

Summary: In this study, the effect of microhydration on the structure, energetics, and vibrational properties of the OCS molecule is investigated. The complexation energy increases with cluster size, and the first solvation shell of OCS consists of four water molecules that interact with OCS through weak noncovalent interactions. These interactions originate from the electron shift from the water oxygen lone pair to the antibonding orbital of C=S, perturbing the bending mode of surrounding water molecules. The study uncovers the relationship between OCS atmospheric hydrolysis and charge-shifted noncovalent interactions.

Article Chemistry, Physical

Charge-Shifted Weak Noncovalent Interactions in the Atmospherically Important OCS Microhydrates

Saptarsi Mondal

Summary: In this study, the effect of microhydration on the structure, energetics, and vibrational properties of the OCS molecule was investigated using ab initio calculation and other analyses. The results show that the complexation energy increases with cluster size, and the first solvation shell of OCS consists of four water molecules interacting through weak noncovalent interactions. These noncovalent interactions arise from charge shift and significantly disturb the bending mode of surrounding water molecules. This study uncovers the underlying relationship between OCS atmospheric hydrolysis and charge-shifted noncovalent interactions.

Article Chemistry, Physical

Multistate Density Functional Theory of Excited States

Yangyi Lu, Jiali Gao

Summary: This paper presents a rigorous formulation of density functional theory for excited states, providing a theoretical foundation for multistate density functional theory. The existence of a Hamiltonian matrix functional for the multistate matrix density is proven, and a variational principle for the multistate subspace energy is established. It is also shown that the N-dimensional matrix density can be represented by N-2 nonorthogonal Slater determinants.

Article Nanoscience & Nanotechnology

Theoretical Investigation on 1-Ethyl-3-Methylimidazolium Fluoride: A Density Functional Theory Study

Zhang Wendi, Hu Xianwei, Niu Chunbo, Zhang Yifan, Shi Zhongning, Wang Zhaowen

Summary: This study investigates the structures and intramolecular interactions of 1-ethyl-3-methylimidazolium fluoride using quantum chemical analysis. The results demonstrate the presence of ionic bonds and hydrogen bonds in this compound. NBO analysis reveals that the most stable hydrogen bond is formed between the donor C3 atom and the acceptor H6-F20. This finding provides an explanation for the strength of hydrogen bonds.

Article Chemistry, Multidisciplinary

An atoms-in-molecules characterization of the nature of the O-O bond in peroxides and nitroxide dimers

Jessica N. N. McCutcheon, D. Allen Clabo Jr

Summary: The quantum theory of atoms-in-molecules (QTAIM) method is utilized to investigate the nature of O-O bonds in peroxides and nitroxide dimers. The analysis reveals that peroxides have charge-shift bonds, while nitroxide dimers lack conventional O-O bonding. The QTAIM results are in agreement with valence-bond theory and X-ray diffraction characterizations.

Article Optics

Dissociative multiple ionization of carbon dioxide dimers in intense femtosecond laser fields

Pan Song, Yalei Zhu, Yan Yang, Xiaowei Wang, Congsen Meng, Jing Zhao, Jinlei Liu, Zhihui Lv, Dongwen Zhang, Zengxiu Zhao, Jianmin Yuan

Summary: In this study, the dissociative ionization of carbon dioxide dimers under intense laser fields was investigated. The angular distribution of ionic fragments strongly depended on the laser intensity. Simulations using time-dependent density-functional theory showed that the angular distribution was determined by the angle-dependent orbital ionization probability and the relative contributions of different orbitals, both of which were intensity sensitive. Furthermore, the weak van der Waals bond and molecular geometry in the dimer played significant roles in the ionization process.

Article Chemistry, Physical

Symmetrized non-decomposable approximations of the non-additive kinetic energy functional

Elias Polak, Tanguy Englert, Martin J. Gander, Tomasz A. Wesolowski

Summary: A general formalism is proposed to construct a symmetric version for evaluating the energy expression of the asymmetric part. This approach is applied to construct a symmetrized non-additive kinetic energy (NAKE) potential, leading to consistent energy evaluation. The new symmetrized energy expression shows superior performance in evaluating interaction energy.

Article Chemistry, Multidisciplinary

Macrocyclic Complexes Derived from Four cis-L2Pt Corners and Four Butadiynediyl Linkers; Syntheses, Electronic Structures, and Square versus Skew Rhombus Geometries

Brenna K. Collins, Melissa Clough Mastry, Andreas Ehnbom, Nattamai Bhuvanesh, Michael B. Hall, John A. Gladysz

Summary: A series of complexes were synthesized and characterized, showing similar NMR and IR properties. However, cyclic voltammetry revealed only irreversible oxidations for these compounds. UV-visible spectra of the complexes displayed intense and red-shifted bands compared to mono-platinum or Pt(C equivalent to C)(2)Pt species.

Article Chemistry, Multidisciplinary

Syntheses, Structures, Reactivities, and Basicities of Quinolinyl and Isoquinolinyl Complexes of an Electron Rich Chiral Rhenium Fragment and Their Electrophilic Addition Products

Dante A. Castillo Molina, Taveechai Witit*uwannakul, Frank Hampel, Michael B. Hall, John A. Gladysz

Summary: Reactions of Li+[(η5-C5H5)Re(NO)(PPh3)](-) with 2- and 4-chloroquinoline or 1-chloroisoquinoline yield sigma quinolinyl and isoquinolinyl complexes. Further reactions or addition of other compounds can lead to the formation of various quinolinium salts.

Article Chemistry, Inorganic & Nuclear

Unsupported Lanthanide-Transition Metal Bonds: Ionic vs Polar Covalent?

Xin Yang, Corey P. Burns, Michael Nippe, Michael B. Hall

Summary: Lanthanide-transition metal complexes exhibit strong Ln-TM dative bonds with a small increase in bond dissociation energy and decrease in Ln-Fe bond lengths from La to Lu. Energy decomposition analyses attribute this trend to an increase in electrostatic contribution and modest increase in orbital contribution. Natural bond orbital analysis indicates 3d(6) lone pairs in [FeCp(CO)(2)](-) fragment act as Lewis bases donating nearly 0.5 electron to mainly d character Ln virtual orbitals.

Article Chemistry, Multidisciplinary

Efficient Redox-Neutral Photocatalytic Formate to Carbon Monoxide Conversion Enabled by Long-Range Hot Electron Transfer from Mn-Doped Quantum Dots

Connor Orrison, Jeremy R. Meeder, Bowen Zhang, Joseph Puthenpurayil, Michael B. Hall, Michael Nippe, Dong Hee Son

Summary: Mn-doped quantum dots demonstrate highly efficient photocatalytic conversion reactions, particularly in the transformation of formate to carbon monoxide. The long-range hot electron transfer plays a critical role in enhancing the catalytic efficiency by reducing nonbinding intermediate species. Spectroscopic and computational studies reveal the mechanism behind the significant increase in CO production efficiency facilitated by Mn-doped quantum dots.

Article Chemistry, Inorganic & Nuclear

Kinetic and Computational Analysis of CO Substitution in a Dinuclear Osmium Carbonyl Complex: Intersection between Dissociative and Dissociative-Interchange Mechanisms

Zachary M. Martinez, Tucker M. Folsom, Yicheng Tong, Ashley K. Archambeau, Donald J. Darensbourg, Michael B. Hall, Cynthia B. Powell, Gregory L. Powell

Summary: The mechanism of CO substitution reaction involving diosmium carbonyl sawhorse complex was studied experimentally and theoretically, revealing a dissociative interchange mechanism. Kinetic measurements and stability studies were in agreement with each other, explaining the unexpected combination of kinetics and stability characteristics observed in the reaction.

Article Chemistry, Inorganic & Nuclear

Nickel-Borolide Complexes and Their Complex Electronic Structure

Sam Yruegas, Hao Tang, Gayle Z. Bornovski, Xiaojun Su, Siyoung Sung, Michael B. Hall, Michael Nippe, Caleb D. Martin

Summary: BC42- and monoanionic cyclopentadienides can be considered analogous, but their electronic structures differ significantly, leading to altered properties in their transition metal complexes. The 18-electron sandwich complex Ni(iPr(2)NBC(4)Ph(2))(2) (1) displays two sequential one-electron oxidation events over a small potential range, contrasting the large potential separations typically seen in metallocenes.

Article Chemistry, Inorganic & Nuclear

Reactivity of Methyl Diruthenium Complexes with CO and Bipyridine Ligands

Nina J. Bonde, Michael B. Hall, Xin Yang, William W. Brennessel, Nia N. McClendon, Robert M. Chin

Summary: Two different methyl diruthenium complexes have been synthesized and characterized, exhibiting different behaviors based on the ancillary ligand used to control methyl migration and interactions between metal centers. Addition of an acid can induce the migration of the methyl group to the Cp ligand, demonstrating the influence of external factors on the reactivity of these complexes.

Article Engineering, Chemical

Separation, speciation, and mechanism of astatine and bismuth extraction from nitric acid into 1-octanol and methyl anthranilate

Evgeny E. Tereshatov, Jonathan D. Burns, Amy L. Vonder Haar, Steven J. Schultz, Lauren A. McIntosh, Gabriel C. Tabacaru, Laura A. McCann, Geoffrey Avila, Andrew Hannaman, Kylie N. Lofton, Mallory A. McCarthy, Bowen Zhang, Michael B. Hall, Sherry J. Yennello

Summary: A detailed study has been conducted on the extraction of Bi and At from nitric acid media into conventional solvents, with a mathematical modeling used to fit experimental data and determine extraction and stability constants. A computational study was also performed to evaluate At interaction with the solvents.

Article Chemistry, Physical

Role of High-Spin Species and Pendant Amines in Electrocatalytic Alcohol Oxidation by a Nickel Phosphine Complex

Thilina Gunasekara, Yicheng Tong, Amy L. Speelman, Jeremy D. Erickson, Aaron M. Appel, Michael B. Hall, Eric S. Wiedner

Summary: In this study, a detailed mechanistic study of electrocatalytic benzyl alcohol oxidation using a molecular nickel complex with pendant amines was conducted. The results showed that the coordination geometry of the catalyst has a significant impact on its activity, and the pendant amine only acts as a proton relay in the oxidation of a nickel hydride intermediate without affecting the overall reaction rate.

Article Chemistry, Multidisciplinary

Mechanism of Coupling of Methylidene to Ethylene Ligands in Dimetallic Assemblies; Computational Investigation of a Model for a Key Step in Catalytic C1 Chemistry

Taveechai Witit*uwannakul, Michael B. Hall, John A. Gladysz

Summary: This study investigates the mechanism of coupling between methylidene complexes and ethylene complexes using density functional theory. The formation of non-covalent dimers and the SRe/SRe pathway are found to be key steps in the reaction. The experimental results coincide with the theoretical calculations, highlighting the significance of this study in catalytic CH4 and CO/H2 chemistry.

Article Chemistry, Inorganic & Nuclear

Improving a Methane C-H Activation Complex by Metal and Ligand Alterations from Computational Results

Dragan B. Ninkovic, Salvador Moncho, Predrag Petrovic, Michael B. Hall, Snezana D. Zaric, Edward N. Brothers

Summary: This study explores a series of complexes derived from a titanium complex capable of activating C-H bonds under mild conditions. In addition to the initial activation of methane, the tautomerization reaction to a terminal methylidene is also investigated. The results predict that vanadium complexes are promising for methane C-H bond activation with low rate-determining barriers.

Article Chemistry, Multidisciplinary

Magnetic coupling between Fe(NO) spin probe ligands through diamagnetic Ni-II, Pd-II and Pt-II tetrathiolate bridges

Manuel Quiroz, Molly M. Lockart, Shan Xue, Dakota Jones, Yisong Guo, Brad S. Pierce, Kim R. Dunbar, Michael B. Hall, Marcetta Y. Darensbourg

Summary: The reaction between nitrosylated-iron metallodithiolate ligand, paramagnetic (NO)Fe(N2S2), and [M(CH3CN)(n)][BF4](2) salts (M = Ni-II, Pd-II, and Pt-II; n = 4 or 6) results in the formation of di-radical tri-metallic complexes with a stairstep type arrangement. These isostructural compounds exhibit similar stretching values, isomer shifts, and electrochemical properties but different magnetic properties. Examination of the magnetic susceptibility, EPR, and DFT studies indicate the presence of antiferromagnetic coupling between {Fe(NO)}(7) units despite the relatively large intramolecular distances. The exchange coupling constants (J) of these compounds follow the trend of Ni-II < Pd-II << Pt-II, reflecting the increased covalency of the M-S bonds. DFT calculations further reveal the correlation between the magnitude of the exchange interaction and the energy difference between the hom*o and hom*o-1 orbitals of the triplet states, indicating the contribution of the central metal in this interaction. These findings highlight the role of sulfur-dense metallodithiolate ligands in facilitating strong magnetic communication through enhanced covalency and polarizability.

Article Chemistry, Inorganic & Nuclear

Syntheses, rearrangements, and structural analyses of unsaturated nitrogen donor ligands derived from diphenyldiazomethane and the chiral rhenium Lewis acid [(η5-C5H5)Re(NO)(PPh3)]+

Alexander L. Estrada, Taveechai Witit*uwannakul, Klemenz Kromm, Frank Hampel, Michael B. Hall, John A. Gladysz

Summary: This study investigates the reactions of Diphenyldiazomethane and [(eta(5)-C5H5)Re(NO)(PPh3)](+) BF4(-), as well as their reactions with copper powder and NaOCH3, resulting in different compounds. The properties of these compounds are studied through crystal structures and DFT calculations.

Article Chemistry, Inorganic & Nuclear

Platinum(II) alkyl complexes of chelating dibridgehead diphosphines P((CH2)n)3P (n=14, 18, 22); facile cis/trans isomerizations interconverting gyroscope and parachute like adducts

Yun Zhu, Andreas Ehnbom, Tobias Fiedler, Yi Shu, Nattamai Bhuvanesh, Michael B. Hall, John A. Gladysz

Summary: The study investigates the reactions and products of gyroscope-like complexes, showing the formation of different compounds with different ligands and reaction conditions. The stability of the compounds is discussed, with a focus on the role of a donor strengths of the non-phosphine ligands in the trends.

Article Chemistry, Inorganic & Nuclear

Towards an efficient oxidation of sulfides to sulfoxides over magnetic and grafted polyoxometalate on graphene oxide nanosheets

Masoume Malmir, Majid M. Heravi, Zahra Yekke-Ghasemi, Masoud Mirzaei

Summary: In this study, a tri-component composite consisting of Fe3O4 nanoparticles, Keggin-type polyoxometalate, and graphene oxide was prepared and investigated as a catalyst for the oxidation of sulfides to sulfoxides. The catalyst showed excellent stability, high yields, and recyclability, making it a promising choice for organic-inorganic hybrid catalytic reactions conducted under mild conditions.

Article Chemistry, Inorganic & Nuclear

The synthesis and characterization of a bidentate complex of 1,1′-(1,3-phenylene)bis(3-butylimidazolium) pincer proligand with molybdenum - A non-pincer binding mode

Samuel D. Juarez-Escamilla, Sriloy Dey, Bruno Donnadieu, T. Keith Hollis

Summary: In this study, a bidentate Mo complex was synthesized using metalation and transmetalation methodology. The synthesis was optimized to achieve a high yield. The crystal structure of the bidentate complex was determined. Additionally, alternative forms of ligands were discovered in the reaction.

Article Chemistry, Inorganic & Nuclear

Transition metal complexes of N'-(2-cyanoacetyl)nicotinohydrazide: Synthesis, structural and anticancer activity studies

Mohamed H. Abdel-Rhman, Ghada Samir, Mostafa A. Hussien, Nasser M. Hosny

Summary: This study investigated the dissolution performance of hydrazine carbonate solution on zirconium dibutyl phosphate (Zr-DBP), and found that hydrazine carbonate solution could promote the dissolution of Zr-DBP. The effects of dissolution temperature and hydrogen peroxide concentration on the dissolution efficiency were also explored, and the corrosion effect on stainless steel by hydrazine carbonate solution was studied.

Article Chemistry, Inorganic & Nuclear

Preparation of vermiculite/g-C3N4/TiO2 composites and their degradation of dye wastewater

Qiaofang Fu, Fangyu Tan, Wu Ying

Summary: This study successfully prepared vermiculite/g-C3N4/TiO2 composites and found that under specific conditions, the composites exhibited excellent degradation effects, with a high degradation rate for methylene blue. Additionally, the composites were able to enhance surface area, reduce carrier loading rate, improve light energy utilization, and enhance durability.

Article Chemistry, Inorganic & Nuclear

Functionalised polymeric materials in the efficient synthesis of 2-substituted 13-butadienyl molybdenum complexes

Annabelle G. W. Hodson, Robert T. Mason

Summary: Functionalised polystyrene resins have been found to be efficient catalysts in the synthesis of specific complexes, with the conversion rate controlled by the polymer structure. The addition of amines or amino acids can further yield substituted 13-butadienyl complexes, which have been analyzed by NMR.

Article Chemistry, Inorganic & Nuclear

Dual role of water in the oxygenation of phenylmercaptoacetic acids catalyzed by [oxo(salen)chromium(V)]+ PF6-

C. Kavitha, S. Anbarasan, P. Subramaniam

Summary: The sulfoxidation of PMAAs by the oxo(salen)chromium(V) complex in aqueous acetonitrile medium was studied. The rate of the reaction is influenced by the polarity of the medium and the substituents on PMAA, with electron donating substituents accelerating the reaction and electron withdrawing substituents retarding the reaction.

Article Chemistry, Inorganic & Nuclear

Three new Zn (II)-based coordination polymers: Optical properties and dye degradation against RhB

Qiang-Qiang Liu, Mithun Kumar Ghosh, Shu-Lan Cai, Xiao-Hong Liu, Lu Lu, Mohd. Muddassir, Tanmay Kumar Ghorai, Jun Wang

Summary: Three newly developed coordination polymers (CPs) with semiconducting properties were synthesized using hydrothermal methods. These CPs exhibit superior photocatalytic activity and can degrade organic pollutants effectively.

Article Chemistry, Inorganic & Nuclear

Catalytic deoxydehydration of glycerol to allyl alcohol in the presence of mono-oxygenated rhenium diphosphine complexes

Mehrnaz Aliahmadi, Ali Nemati Kharat, Jan Janczak

Summary: This study proposes a method for synthesizing allyl alcohol using cost-effective and renewable bio-resource glycerol. By utilizing catalysts, alcohol as a solvent, and a reducing agent, allyl alcohol with an efficiency of 100% was obtained. The structures of the newly synthesized complexes were determined using X-ray single crystallography.

Article Chemistry, Inorganic & Nuclear

Synthesis, crystal structures, CT-DNA/BSA binding modes and antibacterial activities of Zn(II) and Cr(III) with an acylhydrazone ligand

Ji-Yan Gao, Nan Zhang, Dong-Sheng Huang, Xiang-Rong Liu, Zai-Wen Yang, Shun-Sheng Zhao

Summary: Two new transition metal complexes I and II were synthesized and characterized. The complexes exhibited strong thermal stabilities and showed effective binding to CT-DNA and BSA. Complex II exhibited stronger inhibition activity against P. aeruginosa than gentamicin sulfate. These complexes have potential applications in drug research.

Article Chemistry, Inorganic & Nuclear

Efforts to understand the degree of carboxylate substitution in cis-[Pt(S(O) Me2)(guanidine)Cl2]: Synthetic, Structural and DFT Studies

Rishabh Ujjval, Hilal Ahmad Khan, Chinnappan Sivasankar, Natesan Thirupathi

Summary: In this study, a rigid 2-aminobenzimidazole type guanidine and its platinum complexes were synthesized through a series of reactions and characterized by various physical and chemical methods. The reaction mechanism was also explained through DFT calculations.

Article Chemistry, Inorganic & Nuclear

A new optical nickel(II) cyclen-naphthalene probe for molecular thermometry using fluorescence and NMR techniques

Marcelo Carpes Nunes, Thais Zaboenco, Vinicius Kemper Melara, Gabriel Barros Baptistella, Andre Luiz Barboza Formiga, Andersson Barison, Fabio Souza Nunes

Summary: A new luminescent molecular thermometer has been developed, which uses the spin-crossover equilibrium of a nickelcyclen derivative to measure temperature. The sensor shows high sensitivity and accuracy.

Article Chemistry, Inorganic & Nuclear

Sensitized Eu(III) luminescence by energy transfer from the Cu(I) antenna chromophore

Yuyu Shan, Zhenqin Zhao, Xia Zhang, Zhan Wu, Xiu-Ling Li

Summary: In this study, a new bridging ligand was synthesized through refluxing, and two mononuclear Cu(I) complexes and two trinuclear Cu(I)-Eu(III) complexes were obtained through self-assembly. The Cu(I) antenna chromophores successfully transferred energy to the Eu(III) centers, achieving sensitized Eu(III) luminescence.

Article Chemistry, Inorganic & Nuclear

Reactivity of ruthenium complexes towards organogallium reagents: Gallium as a Z-type ligand or as a gallate counterion

Gabriela Sanchez-Lecuona, Mayra C. Vazquez-Nunez, Bruno Donnadieu, Miguel A. Munoz-Hernandez, Virginia Montiel-Palma

Summary: The reaction of RuHCl(PPh3)3 with GaMe3 has been studied and the obtained complexes were analyzed in detail. The results indicate the formation of a Ru-Ga bond, suggesting the generation of an in situ formed ambiphilic phosphinogallyl ligand. This is of significance for understanding the interaction between metal-halogen bonds and metal-small molecule bonds.

Article Chemistry, Inorganic & Nuclear

Electrical, spectroscopic and DFT studies of synthesized bridged bis (2-oxy benzylidene) hydrazine-carbonothioly-hydrazono cobalt(II)phthalocyanine

Sevil Sener, Nursel Acar, Fatih Dumludag

Summary: The synthesis, characterization, spectroscopic and bonding features of a new Co (II) phthalocyanine compound containing two thiocarbohydrazone groups were explained. The compound showed semiconductor properties and potential as a temperature sensor.

Article Chemistry, Inorganic & Nuclear

Dansyl derivative turn off fluorescent probe for Al3+: Experimental and computational study in aqueous medium

Ledja B. O. Davi, Aryanna S. P. N. Costa, Mariana S. Silva, Adriana S. Ribeiro, Cintya D. A. E. S. Barbosa, Julio C. S. Da Silva, Dimas J. P. Lima, Daniela S. Anunciacao

Summary: In this study, a dansyl derivative sensor called o-PDDS was prepared and used for the detection of Al3+ ions in water. The o-PDDS sensor exhibited high sensitivity and linear response towards Al3+ ions. Experimental and computational studies confirmed a 1:1 stoichiometry ratio between o-PDDS and Al3+ ions. Real sample analysis demonstrated the selectivity and detection performance of the sensor, indicating its potential for field use.