QTAIM Analysis of the Bonding in Mo–Mo Bonded Dimolybdenum Complexes

Juan F. Van der Maelen; Javier A. Cabeza

doi:10.1021/ic300845g

QTAIM Analysis of the Bonding in Mo–Mo Bonded Dimolybdenum Complexes

Inorganic Chemistry ◽

10.1021/ic300845g ◽

2012 ◽

Vol 51 (13) ◽

pp. 7384-7391 ◽

Cited By ~ 16

Author(s):

Juan F. Van der Maelen ◽

Javier A. Cabeza

Keyword(s):

Qtaim Analysis

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Features of three-centered hydrogen bonding in di(vinylpyrrolyl)pyridine and di(vinylpyridyl)-pyrrole from the ab initio calculation data and QTAIM analysis

Journal of Structural Chemistry ◽

10.1134/s002247661304001x ◽

2013 ◽

Vol 54 (4) ◽

pp. 651-659 ◽

Cited By ~ 2

Author(s):

A. V. Vashchenko ◽

A. V. Afonin

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Ab Initio Calculation ◽

Qtaim Analysis ◽

Calculation Data

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Hidden aspects of the Structural theory of chemistry: MC-QTAIM analysis reveals “alchemical” transformation from a triatomic to a diatomic structure

Physical Chemistry Chemical Physics ◽

10.1039/c4cp03722g ◽

2015 ◽

Vol 17 (1) ◽

pp. 245-255 ◽

Cited By ~ 18

Author(s):

Mohammad Goli ◽

Shant Shahbazian

Keyword(s):

Critical Mass ◽

Structural Theory ◽

Qtaim Analysis ◽

Triatomic Molecules

The structures of the triatomic molecules transform topologically into the diatomics diminishing the mass of quantum proton below the critical mass.

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Quantitative analysis of intermolecular interactions in 2,2’-((4-bromophenyl)methylene)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one): insights from crystal structure, PIXEL, Hirshfeld surfaces and QTAIM analysis

Journal of Chemical Sciences ◽

10.1007/s12039-018-1421-8 ◽

2018 ◽

Vol 130 (2) ◽

Cited By ~ 5

Author(s):

Subbiah Thamotharan ◽

Jagatheeswaran Kothandapani ◽

Subramaniapillai Selva Ganesan ◽

Natarajan S Venkataramanan ◽

Shankar Madan Kumar ◽

...

Keyword(s):

Crystal Structure ◽

Quantitative Analysis ◽

Intermolecular Interactions ◽

Qtaim Analysis ◽

Hirshfeld Surfaces

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Tetranuclear Cu(II) complex with [2+4] Cu4O4 cubane based core framework derived from 2-[{2-(1-hydroxy-ethyl)-phenylimino}-methyl]-6-methoxy-phenol: Quantifying conventional and unconventional interactions and QTAIM analysis

Journal of Molecular Structure ◽

10.1016/j.molstruc.2022.132396 ◽

2022 ◽

pp. 132396

Author(s):

P. Kowsalya ◽

M.A. Neelakantan ◽

Nattamai S.P. Bhuvanesh

Keyword(s):

Qtaim Analysis ◽

Core Framework

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An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials

Journal of Computational Chemistry ◽

10.1002/jcc.25214 ◽

2018 ◽

Vol 39 (22) ◽

pp. 1697-1706 ◽

Cited By ~ 4

Author(s):

Wenli Zou ◽

Ziyu Cai ◽

Jiankang Wang ◽

Kunyu Xin

Keyword(s):

Density Function ◽

Electron Density ◽

Core Electron ◽

Qtaim Analysis ◽

Electron Density Function

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A new copper(II)-based layered coordination polymer: Crystal structure, topology, QTAIM analysis, experimental and theoretical magnetic properties based on DFT combined with broken-symmetry formalism (BS-DFT)

Polyhedron ◽

10.1016/j.poly.2020.114881 ◽

2021 ◽

Vol 193 ◽

pp. 114881

Author(s):

Saima Kamaal ◽

Mohammad Usman ◽

Mohd Afzal ◽

Abdullah Alarifi ◽

Arif Ali ◽

...

Keyword(s):

Crystal Structure ◽

Magnetic Properties ◽

Coordination Polymer ◽

Broken Symmetry ◽

Qtaim Analysis ◽

Structure Topology ◽

Polymer Crystal

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Synthesis, characterization, optical properties, computational characterizations, QTAIM analysis and cyclic voltammetry of new organic dyes for dye-sensitized solar cells

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127228 ◽

2020 ◽

Vol 1202 ◽

pp. 127228 ◽

Cited By ~ 1

Author(s):

Zahra Agheli ◽

Mehdi Pordel ◽

Safar Ali Beyramabadi

Keyword(s):

Cyclic Voltammetry ◽

Optical Properties ◽

Solar Cells ◽

Organic Dyes ◽

Dye Sensitized Solar Cells ◽

Qtaim Analysis ◽

Dye Sensitized ◽

Sensitized Solar Cells

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QTAIM Analysis of Ligand Properties and Mechanisms of Tuning of 6-Membered RingN-Heterocyclic Carbenes in Transition Metal Complexes through Ring-Substituent Variation

The Journal of Physical Chemistry A ◽

10.1021/jp901533g ◽

2009 ◽

Vol 113 (30) ◽

pp. 8647-8653 ◽

Cited By ~ 3

Author(s):

Lucius E. Johnson ◽

Donald B. DuPré

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Heterocyclic Carbenes ◽

Qtaim Analysis ◽

Ring Substituent

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A theoretical study on the characteristics of the intermolecular interactions in the active site of human androsterone sulphotransferase: DFT calculations of NQR and NMR parameters and QTAIM analysis

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2016.06.002 ◽

2016 ◽

Vol 68 ◽

pp. 14-22 ◽

Cited By ~ 5

Author(s):

Elahe K. Astani ◽

Emran Heshmati ◽

Chun-Jung Chen ◽

Nasser L. Hadipour

Keyword(s):

Dft Calculations ◽

Intermolecular Interactions ◽

Active Site ◽

Theoretical Study ◽

Qtaim Analysis ◽

Nmr Parameters

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Experimental QTAIM Analysis of the Electron Density in TiB2

Zeitschrift für anorganische und allgemeine Chemie ◽

10.1002/zaac.201200524 ◽

2013 ◽

Vol 639 (11) ◽

pp. 2065-2070 ◽

Cited By ~ 4

Author(s):

Bürgehan Terlan ◽

Lev Akselrud ◽

Alexey I. Baranov ◽

Horst Borrmann ◽

Yuri Grin

Keyword(s):

Electron Density ◽

Qtaim Analysis

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