The charge shift in the excited virtual state of pyrimidine during the nonresonant Raman process at 632.8 nm: the bond polarizability study.
The bond polarizabilities of pyrimidine are elucidated from the Raman intensities excited at 632.8 nm by an algorithm proposed by Wu et al. [B. Tian, G. Wu, G. Liu, J. Chem. Phys. 87 (1987) 7300]. The contrast between the bond polarizabilities and the bond electronic densities by RHF/6-31G* calculation shows that, in the excited virtual state, the electrons of the C-N bond which is connected to the C-C bond tend to spread to the most spacious C-H bond, its adjacent C-N bond and possibly, the C-C bond in this nonresonant process.
Zhao
Yanmu
Y
Molecular and Nano Sciences Laboratory, Department of Physics, Tsinghua University, Beijing 100084, China.
Wang
Huanru
H
Wu
Guozhen
G
D011743:Pyrimidines / Q000737:chemistry*; D013059:Spectrum Analysis, Raman; D055672:Static Electricity
D011743:Pyrimidines; C030986:pyrimidine