A comparative molecular orbital study on the low lying singlet and triplet states of ethylene oxide

1975 ◽  
Vol 36 (4) ◽  
pp. 329-338 ◽  
Author(s):  
Paul Mezey ◽  
Roy E. Kari ◽  
Azucena S. Denes ◽  
Imre G. Csizmadia ◽  
Ratnakar K. Gosavi ◽  
...  
Keyword(s):  
Ethylene Oxide ◽  
Molecular Orbital ◽  
Triplet States ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Singlet And Triplet States

ChemInform Abstract: A COMPARATIVE MOLECULAR ORBITAL STUDY ON THE LOW LYING SINGLET AND TRIPLET STATES OF ETHYLENE OXIDE

1975 ◽  
Vol 6 (17) ◽  
Author(s):  
PAUL MEZEY ◽  
ROY E. KARI ◽  
AZUCENA S. DENES ◽  
IMRE G. CSIZMADIA ◽  
RATNAKAR K. GOSAVI ◽  
...  
Keyword(s):  
Ethylene Oxide ◽  
Molecular Orbital ◽  
Triplet States ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Singlet And Triplet States

Singlet and Triplet States of Aminonitrenes: An Ab Initio Molecular Orbital Study

1973 ◽  
Vol 51 (20) ◽  
pp. 3303-3308 ◽  
Author(s):  
N. C. Baird ◽  
R. F. Barr
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Triplet States ◽  
Density Distributions ◽  
Molecular Orbital Study ◽  
Triplet Splitting ◽  
Optimum Geometry ◽  
Singlet And Triplet States ◽  
Carbonyl Substitution

Ab initio STO-3G molecular orbital calculations are reported for the lowest singlet and the lowest triplet state of the aminonitrenes H2NN, CH3(H)NN, F(H)NN, and HCO(H)NN. The optimum geometry calculated for the H2NN triplet is nonplanar (Cs symmetry), with N—N and N—H bond distances of 1.436 and 1.034 Å, and HNN and HNH angles both of 107.5°. The optimum singlet is predicted to be planar (C2v symmetry), with N—N and N—H distances of 1.276 and 1.041 Å respectively, and an HNN angle of 124°. An analysis of the calculated geometries and electron density distributions indicates that the "idealized" representations 3 and 5 are adequate to explain the bonding in the triplet and singlet respectively. The effects of methyl, fluoro, and carbonyl substitution upon the singlet–triplet splitting and upon the charge distribution are discussed. The optimum-geometry triplet is predicted to be slightly more stable than the optimum-geometry singlet in all cases.

Thermal and photochemical reactivity of cyclopropene derivatives: a semi-empirical molecular orbital study

1977 ◽  
Vol 55 (13) ◽  
pp. 2482-2491 ◽  
Author(s):  
J. A. Pincock ◽  
R. J. Boyd
Keyword(s):  
Molecular Orbital ◽  
Ground State ◽  
Geometry Optimization ◽  
Triplet States ◽  
Excited Singlet ◽  
Photochemical Reactivity ◽  
Molecular Orbital Study ◽  
Singlet And Triplet States ◽  
Semi Empirical ◽  
Abinitio Calculations

The MINDO/3 semi-empirical MO method has been used to study the conversion of cyclopropene to vinyl carbene. In particular, the surfaces of the ground state and the first excited singlet and triplet states have been calculated. Additional calculations, including geometry optimization, have been carried out on vinyl substituted cyclopropenes. In general, the results are consistent with the known thermal and photochemical reactivities of cyclopropenes and the results of the few abinitio calculations on these species.

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