Interaction energies associated with short intermolecular contacts of C–H bonds. Ab initio computational study of the C–H⋅⋅⋅O contact interaction in CH4⋅⋅⋅OH2

1991 ◽  
Vol 95 (7) ◽  
pp. 5179-5186 ◽  
Author(s):  
Juan J. Novoa ◽  
Benito Tarron ◽  
Myung‐Hwan Whangbo ◽  
Jack M. Williams
Keyword(s):  
Ab Initio ◽  
Contact Interaction ◽  
Computational Study ◽  
Interaction Energies ◽  
Intermolecular Contacts

Attractive PH⋯HP interactions revealed by state-of-the-art ab initio calculations

2017 ◽  
Vol 19 (41) ◽  
pp. 28044-28055 ◽  
Author(s):  
Sirous Yourdkhani ◽  
Mirosław Jabłoński ◽  
Jorge Echeverría
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
State Of The Art ◽  
Computational Study ◽  
Intermolecular Contacts

We report in this work a combined structural and state-of-the-art computational study of homopolar P–H⋯H–P intermolecular contacts.

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Ab Initio Computational Study of the Allenyl Cope Rearrangement ofsyn-7-Allenylnorbornene

1999 ◽  
Vol 121 (51) ◽  
pp. 12029-12034 ◽  
Author(s):  
James A. Duncan ◽  
Joseph K. Azar ◽  
J. Callan Beathe ◽  
Scott R. Kennedy ◽  
Carolyn M. Wulf
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Cope Rearrangement

Ab initio computational study of 1-methyl-4-silatranone and attempts at its conventional synthesis

2016 ◽  
Vol 28 (2) ◽  
pp. 327-331 ◽  
Author(s):  
Jessica P. Morgan ◽  
Holly M. Weaver-Guevara ◽  
Ryan W. Fitzgerald ◽  
Azaline Dunlap-Smith ◽  
Arthur Greenberg
Keyword(s):  
Ab Initio ◽  
Computational Study
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