Molecular complexes between potassium and ethylenediamine: photoionization and ab initio molecular orbital studies

1992 ◽  
Vol 114 (23) ◽  
pp. 9169-9177 ◽  
Author(s):  
Y. H. Liau ◽  
T. M. Su
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Complexes

Ab initio molecular orbital calculations on the water-carbon dioxide system: Molecular complexes

1975 ◽  
Vol 30 (1) ◽  
pp. 58-59 ◽  
Author(s):  
B. Jönsson ◽  
G. Karlström ◽  
H. Wennerström
Keyword(s):  
Carbon Dioxide ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Complexes ◽  
Molecular Orbital Calculations

Molecular Complexes of Potassium with Methanol and 1,2-Ethanediol: Photoionization and ab Initio Molecular Orbital Studies

1994 ◽  
Vol 98 (36) ◽  
pp. 8876-8885 ◽  
Author(s):  
C.-L. Hsu ◽  
T.-S. Yeh ◽  
T.-M. Su
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Complexes

scholarly journals Molecular Complexes between Sodium and Carbonyl Compounds:  Photoionization and ab Initio Molecular Orbital Studies

2000 ◽  
Vol 104 (46) ◽  
pp. 10825-10833 ◽  
Author(s):  
L.-T. Wang ◽  
T.-M. Su
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Carbonyl Compounds ◽  
Molecular Complexes

Molecular orbital studies of methylation effects in aromatic hydrocarbons. 1. Ab initio calculations of the structure, electronic properties and energy of toluene, 1-methylnaphthalene, and 2-methylnaphthalene

1988 ◽  
Vol 92 (20) ◽  
pp. 5656-5666 ◽  
Author(s):  
Philip George ◽  
Charles W. Bock ◽  
John J. Stezowski ◽  
Thomas Hildenbrand ◽  
Jenny P. Glusker
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Aromatic Hydrocarbons

A pairwise additivity scheme for conformational energies of substituted ethanes

1975 ◽  
Vol 343 (1632) ◽  
pp. 1-10 ◽  
Keyword(s):  
Large Deviations ◽  
Ab Initio ◽  
Dihedral Angle ◽  
Molecular Orbital ◽  
Methyl Groups ◽  
Molecular Orbital Calculations ◽  
Linear Combinations ◽  
Strongly Interacting ◽  
Conformational Energies

Ab initio molecular orbital calculations are used to explore additivity in the conformational energies of poly-substituted ethanes in terms of conformational energies of ethane and appropriate mono- and 1,2-di-substituted derivatives. Such relations would allow complex calculations for poly-substituted ethanes to be replaced by much simpler ones on a small number of parent molecules. General expressions for the linear combinations are derived from the assumption that interactions between vicinal substituents are pairwise additive and depend only on the vicinal dihedral angle. The additivity scheme is tested for 15 ethanes, di-, tri- or tetrasubstituted by cyano and methyl groups and for a smaller number of fluoroethanes. Additivity applies to within 0.1- 0.3 k J mol -1 in the methylethanes and mostly to within about 0.7- 0.8 kJ mol -1 in cyanoethanes. Large deviations are found among the geminally substituted fluoroethanes. It is suggested that the additivity approximation is most successful in the absence of strongly interacting geminal groups. Predictions are made of conformational energies of ten hexa(cyano- and methyl-) substituted ethanes.

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