Ab initio molecular orbital and resonance Raman studies of the structure of the lowest triplet state of N,N,N’,N’‐tetramethyl‐p‐phenylenediamine

1989 ◽  
Vol 90 (4) ◽  
pp. 2317-2319 ◽  
Author(s):  
Jiro Abe ◽  
Tomo‐o Miyazaki ◽  
Hiroaki Takahashi
Keyword(s):  
Triplet State ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Resonance Raman

Anomalously low-lying lowest excited triplet state of SiH2FCHCH2: an ab initio molecular orbital study

1992 ◽  
Vol 192 (4) ◽  
pp. 395-398 ◽  
Author(s):  
Kota Sato ◽  
Akihiko Uchiyama ◽  
Susumu Iwabuchi ◽  
Tsuneo Hirano ◽  
Hideomi Koinuma
Keyword(s):  
Triplet State ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Excited Triplet State ◽  
Excited Triplet ◽  
Molecular Orbital Study ◽  
Orbital Study

Ab initio molecular orbital studies of flavin radicals and the lowest triplet state of isoalloxazine

1980 ◽  
Vol 67 ◽  
pp. 45-64 ◽  
Author(s):  
Roelof J. Platenkamp ◽  
Michael H. Palmer ◽  
Antonkie J.W.G. Visser
Keyword(s):  
Triplet State ◽  
Ab Initio ◽  
Molecular Orbital

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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