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Theoretical study on the excited states of rotational isomers of pyridinecarboxaldehyde vapors
- Source :
-
Journal of Molecular Structure: THEOCHEM . Oct2007, Vol. 819 Issue 1-3, p13-20. 8p. - Publication Year :
- 2007
-
Abstract
- Abstract: The O-trans and O-cis rotamers in the electronic ground states and the low-lying excited states of 2-, 3- and 4-pyridinecarboxaldehydes have been investigated theoretically. The detailed studies of the electronic excited states reveal that the lowest triplet states (T1) and singlet states (S1) correspond to the nπ* excitations and all T1 states mainly come from the electron transition of the lone-pair electrons located on the carbonyl oxygen (n(O)) to π* orbitals and the electron transition of S1 states depends on the geometrical conformations. The mechanism has been further confirmed by the phosphorescence and fluorescence obtained from the transition dipole auto-correlation function approach. In addition, the calculated spectra agree well with the available experimental data. [Copyright &y& Elsevier]
- Subjects :
- *MOLECULAR structure
*CHEMISTRY
*PHYSICAL sciences
*CHEMICAL structure
Subjects
Details
- Language :
- English
- ISSN :
- 01661280
- Volume :
- 819
- Issue :
- 1-3
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Structure: THEOCHEM
- Publication Type :
- Academic Journal
- Accession number :
- 26486444
- Full Text :
- https://doi.org/10.1016/j.theochem.2007.05.020