Radiative triplet lifetimes in benzene and azabenzenes with particular reference to phosphorescence mechanisms in benzene.
スポンサーリンク
概要
- 論文の詳細を見る
Calculations of radiative triplet lifetimes of benzene and azabenzenes are carried out by making use of an INDO/S method in which the parametrization of the CNDO/S method is used, retaining the semi-empirical Slater-Condon parameters determined in the INDO/2 method. The calculated excitation energies, oscillator strengths, and radiative lifetimes are in reasonable agreement with experimental values. The possible phosphorescence mechanisms for the <SUP>3</SUP>B<SUB>1u</SUB> state of benzene are discussed rather in detail, considering the first-order vibronic as well as the first-order spin-orbit and the second-order spin-vibronic couplings. It is concluded that the strong first-order vibronic coupling between the triplet manifolds, <SUP>3</SUP>B<SUB>1u</SUB> and <SUP>3</SUP>E<SUB>1u</SUB>, is responsible for the almost purely out-of-plane polarized phosphorescence of benzene, borrowing an intensity from the <SUP>3</SUP>E<SUB>1u</SUB>-<SUP>1</SUP>A<SUB>1g</SUB> intercombination, and that the effects of the first-order spin-orbit and the second-order spin-vibronic couplings are small. The conclusion is in accord with the analyses of the Zeeman and MI DP spectra presented by van Egmond and van der Waals.
- 公益社団法人 日本化学会の論文
著者
関連論文
- Maximum intensity projection as a tool to diagnose early rheumatoid arthritis
- Linear shadows inside coronary arterial lesions on two-dimensional echocardiograhpy in Kawasaki disease patients
- Technique for a hybrid system of real-time transrectal ultrasound with preoperative magnetic resonance imaging in the guidance of targeted prostate biopsy
- An Extended Fano-DeVoe Polarizability Theory Similar to the Bayley-Nielsen-Schellman Secular Matrix Method : CD Calculations of Polypeptides Having α-Helix, β-Sheet, and β-Turn Structures
- A linear response polarizability theory for an extended Fano-DeVoe model with comments on the joint use of both short- and long-range inter(sub)molecular interaction approximations.
- An analysis of the UV, ORD, and CD bandshapes of the DNA-acridine orange complex by the linear response polarizability theory.
- The approximate self-consistent renormalized RPA: The electronic excited states of DNA bases in the CNDO/S method.
- Radiative triplet lifetimes in benzene and azabenzenes with particular reference to phosphorescence mechanisms in benzene.
- On the Splittings of J-Aggregate Band in Pseudoisocyanine.
- Self-consistent renormalized RPA: The electronic excited states of benzene in the INDO/S method.