High-level ab initio computations of structures and interaction energies of naphthalene dimers: Origin of attraction and its directionality

2004 ◽  
Vol 120 (2) ◽  
pp. 647-659 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Kazumasa Honda ◽  
Tadafumi Uchimaru ◽  
Masuhiro Mikami
Keyword(s):  
Ab Initio ◽  
Interaction Energies ◽  
Ab Initio Computations ◽  
High Level

High-Level ab Initio Calculations of Interaction Energies of C2H4−CH4and C2H6−CH4Dimers:  A Model Study of CH/π Interaction

1999 ◽  
Vol 103 (41) ◽  
pp. 8265-8271 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Kazumasa Honda ◽  
Tadafumi Uchimaru ◽  
Masuhiro Mikami ◽  
Kazutoshi Tanabe
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Interaction Energies ◽  
Model Study ◽  
High Level

High-level ab initio computations of structures and relative energies of two isomers of the CO2 trimer

1999 ◽  
Vol 111 (9) ◽  
pp. 3846-3854 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Wim Klopper ◽  
Hans P. Lüthi
Keyword(s):  
Ab Initio ◽  
Ab Initio Computations ◽  
High Level

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.

Configurational Assignment and Conformational Study of Methylglyoxal Bisdimethylhydrazones Derived from the 2-Ethoxypropenal Precursor

2006 ◽  
Vol 59 (3) ◽  
pp. 211 ◽  
Author(s):  
Leonid B. Krivdin ◽  
Lyudmila I. Larina ◽  
Kirill A. Chernyshev ◽  
Natalia A. Keiko
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurements ◽  
Conformational Study ◽  
Lone Pairs ◽  
Configurational Assignment ◽  
Out Of Plane ◽  
High Level

A configurational assignment of the isomeric methylglyoxal bisdimethylhydrazones derived from the 2-ethoxypropenal precursor has been performed based on experimental measurements and high-level ab initio calculations of 1J(C,C) and 1J(C,H) couplings. The results reveal the marked stereochemical dependence upon the orientation of the lone pairs of both nitrogen atoms in different isomers. Methylglyoxal bisdimethylhydrazone is shown to exist in a mixture of the EE and ZE isomers (ca. 75:25), both of which adopt predominant s-trans conformations with minor (up to 8°) out-of-plane deviations.

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.

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