Molecular orbital theory of electron donor-acceptor complexes. III. The relationship of state energies and stabilization energies to the charge-transfer transition energy

1969 ◽  
Vol 73 (8) ◽  
pp. 2787-2789 ◽  
Author(s):  
Robert L. Flurry ◽  
Peter Politzer
Keyword(s):  
Charge Transfer ◽  
Molecular Orbital ◽  
Transition Energy ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Charge Transfer Transition ◽  
Donor Acceptor ◽  
Stabilization Energies ◽  
Relationship Of ◽  
The Relationship

The relationship between substituent effects on energy and on charge from ab initio molecular orbital theory

1977 ◽  
Vol 99 (17) ◽  
pp. 5821-5822 ◽  
Author(s):  
W. F. Reynolds ◽  
P. G. Mezey ◽  
W. J. Hehre ◽  
R. D. Topsom ◽  
R. W. Taft
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Substituent Effects ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
The Relationship

scholarly journals Molecular Orbital Theory of the Electronic Structure of Organic Compounds IV. A CNDO/S-CI SCF MO Study on the Lower Electronic States of Large Molecules. Singlet-triplet Transitions of Dioxodiazacycloalkanes

1982 ◽  
Vol 37 (3) ◽  
pp. 232-237
Author(s):  
Horacio Grinberg ◽  
Julio Marañon ◽  
Oscar M. Sorarrain
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Excited States ◽  
Intramolecular Charge Transfer ◽  
Electronic States ◽  
Solvation Energy ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Large Molecules

Abstract The semiempirical molecular orbital CNDO/S-CI spectral parameterization has been used to elucidate the lower triplet electronic states of a series of dioxodiazacycloalkanes. The 1 3 B2(n0π*) and 1 3 A2 (n0π*) triplet spectroscopic states involve intramolecular charge transfer from the oxygen to the carbon atom of the carbonyl group, which is supported by electron density calculations of these excited states. The solvation energy was incorporated in the calculations.

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