scholarly journals Insight into the Effects of Electrostatic Potentials on the Conversion Mechanism of the Hydrogen-Bonded Complexes and Carbon-Bonded Complexes: An Ab Initio and Quantum Theory of “Atoms in Molecules” Investigation

ACS Omega ◽  
2019 ◽  
Vol 4 (1) ◽  
pp. 231-241 ◽  
Author(s):  
Runtian Chu ◽  
Yanli Zeng ◽  
Mengyu Liu ◽  
Shijun Zheng ◽  
Lingpeng Meng
Keyword(s):  
Quantum Theory ◽  
Ab Initio ◽  
Electrostatic Potentials ◽  
Atoms In Molecules ◽  
Insight Into ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Ab initio charge density analysis of (B6C)2– and B4C3 species — How to describe the bonding pattern?

2006 ◽  
Vol 84 (5) ◽  
pp. 771-781 ◽  
Author(s):  
Cina Foroutan-Nejad ◽  
Gholam Hossein Shafiee ◽  
Abdolreza Sadjadi ◽  
Shant Shahbazian
Keyword(s):  
Quantum Theory ◽  
Carbon Atom ◽  
Charge Density ◽  
Ab Initio ◽  
Atoms In Molecules ◽  
Central Carbon Atom ◽  
B3lyp Method ◽  
Central Carbon ◽  
Density Analysis ◽  
Concrete Ring

In this study, a detailed topological charge density analysis based on the quantum theory of atoms in molecules (QTAIM) developed by Bader and co-workers, has been accomplished (using the B3LYP method) on the CB62– anion and three planar isomers of the C3B4 species, which had been first proposed by Exner and Schleyer as examples of molecules containing hexacoordinate carbon atoms. The analysis uncovers the strong (covalent) interactions of boron atoms as well as the "nondirectional" interaction of central carbon atom with those peripheral atoms. On the other hand, instabilities have been found in the topological networks of (B6C)2– and B4C3(para) species. A detailed investigation of these instabilities demonstrates that the topology of charge density has a floppy nature near the equilibrium geometries of the species under study. Thus, these species seems to be best described as complexes of a relatively concrete ring containing boron or carbon atoms and a central carbon atom that is confined in the plane of the molecule, but with nondirectional interactions with the surrounding atoms.Key words: hypervalency, hexacoordinate carbon, quantum theory of atoms in molecules, charge density analysis, ab initio methods.

scholarly journals A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

2021 ◽  
Vol 23 (12) ◽  
pp. 7271-7279
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Axially Symmetric ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Acceptor Atom ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

An ab initio investigation of some hydrogen-bonded complexes of methanethiol

2010 ◽  
Vol 976 (1-3) ◽  
pp. 115-118 ◽  
Author(s):  
Bradley C. Bricknell ◽  
Thomas A. Ford
Keyword(s):  
Ab Initio ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Ab initio studies of hydrogen-bonded complexes between uracil and HCl

1991 ◽  
Vol 235 (3-4) ◽  
pp. 409-415 ◽  
Author(s):  
Z. Latajka ◽  
H. Ratajczak ◽  
Th. Zeegers-Huyskens ◽  
S. Scheiner
Keyword(s):  
Ab Initio ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Ab initio studies on the hydrogen bonded complexes between hydrogen fluoride and hydroxylamine

1991 ◽  
Vol 113 (14) ◽  
pp. 5248-5253 ◽  
Author(s):  
Richard E. Brown ◽  
Qingguo Zhang ◽  
Rodney J. Bartlett
Keyword(s):  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Ab Initio/DFT and AIM Studies on Dual Hydrogen-Bonded Complexes of 2-Hydroxypyridine/2-Pyridone Tautomerism

2007 ◽  
Vol 111 (24) ◽  
pp. 5244-5252 ◽  
Author(s):  
Dong-ling Wu ◽  
Lang Liu ◽  
Guang-fei Liu ◽  
Dian-zeng Jia
Keyword(s):  
Ab Initio ◽  
Ab Initio Dft ◽  
Bonded Complexes ◽  
Hydrogen Bonded
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