Results 31 to 40 of about 3,648 (206)

Molecular QTAIM Topology Is Sensitive to Relativistic Corrections

Chemistry – A European Journal, 2019
AbstractThe topology of the molecular electron density of benzene dithiol gold cluster complex Au4−S−C6H4−S′−Au′4 changed when relativistic corrections were made and the structure was close to a minimum of the Born–Oppenheimer energy surface. Specifically, new bond paths between hydrogen atoms on the benzene ring and gold atoms appeared, indicating ...
James S. M. Anderson, Juan I. Rodríguez, Paul W. Ayers, Daniel E. Trujillo‐González, Andreas W. Götz, Jochen Autschbach, Fray L. Castillo‐Alvarado, Koichi Yamashita   +7 more
openaire   +3 more sources

Two and Three-Body Interactions between CO, H2O, and HClO4 [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2018
Intermolecular interactions of different configurations in the HOClO3···CO and HOClO3···H2O dyad and CO···HOClO3···H2O triad systems have been studied at MP2/6-311++G(2d,2p) computational level.
Seyyedeh Marziyeh Hosseini, Abedien Zabardasti   +1 more
doaj  

Behavior of the E–E’ Bonds (E, E’ = S and Se) in Glutathione Disulfide and Derivatives Elucidated by Quantum Chemical Calculations with the Quantum Theory of Atoms-in-Molecules Approach

Molecules, 2018
The nature of the E–E’ bonds (E, E’ = S and Se) in glutathione disulfide (1) and derivatives 2–3, respectively, was elucidated by applying quantum theory of atoms-in-molecules (QTAIM) dual functional analysis (QTAIM-DFA), to clarify the basic ...
Satoko Hayashi, Yutaka Tsubomoto, Waro Nakanishi   +2 more
doaj   +1 more source

Theoretical and experimental study of the influence of cation–Eriochrome complexes on the BDD anodic oxidation of Eriochrome Black T solutions

Electrochemistry Communications, 2020
It has previously been established during the elimination of Eriochrome Black T (EBT) that water hardness is an important condition that limits the efficacy of electrochemical treatments of azo dye effluent by the electrophilic attack of ·OH radicals ...
Ámison Rick Lopes da Silva, Alexsandro Jhones dos Santos, Elisama Vieira dos Santos, Djalma Ribeiro da Silva, Carlos A. Martínez-Huitle   +4 more
doaj   +1 more source

Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2010
The concept of Resonance Assisted Hydrogen Bond (RAHB), which usually occurs in b diketons, has a remarkable role in chemistry. These molecules, which contain heteroatom particularly O and N, are species with biological interest in protein folding and ...
Ali Heydar Pakiari, Maryam Farrokhnia
doaj  

Electronic structure of Schiff-base peroxo{2,2′-[1,2-phenylenebis(nitrilomethanylylidene)]bis(6-methoxyphenolato)}titanium(IV) monohydrate: a possible model structure of the reaction center for the theoretical study of hemoglobin

IUCrJ, 2021
An extensive characterization of [Ti(C22H18N2O6)]·H2O was performed by topological analysis according to Bader's quantum theory of atoms in molecules (QTAIM) from the experimentally (multipole model) and theoretically (DFT) determined electron density ...
Júlia Adamko Kožíšková, Martin Breza, Marián Valko, Peter Herich, Lukáš Bučinský, Jozef Kožíšek   +5 more
doaj   +1 more source

The nature of halogen bonding: insights from interacting quantum atoms and source function studies

IUCrJ
A detailed study of the X...N (X = I, Br) halogen bonds in complexes formed by an extended set of substituted pyridines with D—X molecules (D = X, CN) is reported here.
Arianna Pisati, Alessandra Forni, Stefano Pieraccini, Maurizio Sironi   +3 more
doaj   +1 more source

Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities

Química Nova, 2008
The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented.
Thiago C. F. Gomes, João Viçozo da Silva Jr., Luciano N. Vidal, Pedro A. M. Vazquez, Roy E. Bruns   +4 more
doaj   +1 more source

Intrinsic Dynamic and Static Nature of π···π Interactions in Fused Benzene-Type Helicenes and Dimers, Elucidated with QTAIM Dual Functional Analysis

Nanomaterials, 2022
The intrinsic dynamic and static nature of the π···π interactions between the phenyl groups in proximity of helicenes 3–12 are elucidated with the quantum theory of atoms-in-molecules dual functional analysis (QTAIM-DFA). The π···π interactions appear in
Taro Nishide, Satoko Hayashi
doaj   +1 more source

2-Pyridone-stabilized iridium silylene/silyl complexes: structure and QTAIM analysis [PDF]

Dalton Transactions, 2020
An example of chelate-stabilized iridium-silylene complexes.
Jefferson Guzmán, Ana M. Bernal, Pilar García-Orduña, Fernando J. Lahoz, Víctor Polo, Francisco J. Fernández-Alvarez   +5 more
openaire   +5 more sources