Quantifying aromaticity with electron delocalisation measures
Aromaticity cannot be measured directly by any physical or chemical experiment because it
is not a well-defined magnitude. Its quantification is done indirectly from the measure of …
is not a well-defined magnitude. Its quantification is done indirectly from the measure of …
Topological analysis of the metal-metal bond: A tutorial review
C Lepetit, P Fau, K Fajerwerg, ML Kahn… - Coordination Chemistry …, 2017 - Elsevier
This contribution explains how the topological methods of analysis of the electron density
and related functions such as the electron localization function (ELF) and the electron …
and related functions such as the electron localization function (ELF) and the electron …
Metal–CO bonding in mononuclear transition metal carbonyl complexes
G Frenking, I Fernández, N Holzmann, S Pan… - Jacs Au, 2021 - ACS Publications
DFT calculations have been carried out for coordinatively saturated neutral and charged
carbonyl complexes [M (CO) n] q where M is a metal atom of groups 2–10. The model …
carbonyl complexes [M (CO) n] q where M is a metal atom of groups 2–10. The model …
Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8 …
F Basha, FLA Khan, S Muthu, M Raja - Computational and Theoretical …, 2021 - Elsevier
In the present study, structural, wavefunctional, electronic and charge transfer properties of 8-
Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and …
Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and …
Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide …
Abstract The CH3NH3PbI3 (methylammonium lead triiodide) perovskite semiconductor
system has been viewed as a blockbuster research material during the last five years …
system has been viewed as a blockbuster research material during the last five years …
How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes
The CO stretching response upon coordination to a metal M to form [(L) nM (CO)] m
complexes (L is an auxiliary ligand) is investigated in relation to the σ donation and π back …
complexes (L is an auxiliary ligand) is investigated in relation to the σ donation and π back …
Enhancement of the selectivity of MXenes (M 2 C, M= Ti, V, Nb, Mo) via oxygen-functionalization: promising materials for gas-sensing and-separation
A Junkaew, R Arroyave - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
Two-dimensional graphene-like materials, namely MXenes, have been proposed as
potential materials for various applications. In this work, the reactivity and selectivity of four …
potential materials for various applications. In this work, the reactivity and selectivity of four …
Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach
CS Abraham, S Muthu, JC Prasana… - … Acta Part A: Molecular …, 2019 - Elsevier
[N-(carboxymethyl) anilino] acetic acid (PIDAA) molecule has been spectroscopically
characterized and computationally investigated for its fundamental reactive properties by a …
characterized and computationally investigated for its fundamental reactive properties by a …
Structural (monomer and dimer), wavefunctional, NCI analysis in aqueous phase, electronic and excited state properties in different solvent atmosphere of 3-{(E)-[(3, 4 …
MM Julie, T Prabhu, E Elamuruguporchelvi… - Journal of Molecular …, 2021 - Elsevier
In this present work, structural, wave functional and electronic properties of 3-{(E)-[-(3, 4-
dichlorophenyl) imino] methyl} benzene-1, 2-diol are investigated by utilizing Gaussian 16W …
dichlorophenyl) imino] methyl} benzene-1, 2-diol are investigated by utilizing Gaussian 16W …
Metal Sulfide in a C82 Fullerene Cage: A New Form of Endohedral Clusterfullerenes
L Dunsch, S Yang, L Zhang, A Svitova… - Journal of the …, 2010 - ACS Publications
The row of endohedral fullerenes is extended by a new type of sulfur-containing
clusterfullerenes: the metal sulfide (M2S) has been stabilized within a fullerene cage for the …
clusterfullerenes: the metal sulfide (M2S) has been stabilized within a fullerene cage for the …