کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418594 | 1506960 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the excited states of rotational isomers of pyridinecarboxaldehyde vapors
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
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 nÏ* excitations and all T1 states mainly come from the electron transition of the lone-pair electrons located on the carbonyl oxygen (n(O)) to Ï* 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 819, Issues 1â3, 1 October 2007, Pages 13-20
Journal: Journal of Molecular Structure: THEOCHEM - Volume 819, Issues 1â3, 1 October 2007, Pages 13-20
نویسندگان
Miaomiao Han, Yi Zhao, WanZhen Liang,