摘要
We have studied the temporal bond polarisabilities of para-nitroaniline from the Raman intensities by the algorithm proposed by Wu et al. in 1987 （Tian B, Wu G, Liu G 1987 J. Chem. Phys. 87 7300）. The bond polarisabilities provide much information concerning the electronic structure of the non-resonant Raman excited virtual state. At the initial moment by the 514.5 nm excitation, the tendency of the excited electrons （mapped out by the bond polarisabilities） is to spread to the molecular periphery, and the electronic structure of the Raman virtual state is close to the pseudoquinonoidic state. When the final stage of relaxation is approached, the bond polarisabilities of those peripheral bonds relax faster than those closer to the molecular core, the phenyl ring. The molecule is in the benzenoidic form as demonstrated by the bond polarisabilities after relaxation.
We have studied the temporal bond polarisabilities of para-nitroaniline from the Raman intensities by the algorithm proposed by Wu et al. in 1987 （Tian B, Wu G, Liu G 1987 J. Chem. Phys. 87 7300）. The bond polarisabilities provide much information concerning the electronic structure of the non-resonant Raman excited virtual state. At the initial moment by the 514.5 nm excitation, the tendency of the excited electrons （mapped out by the bond polarisabilities） is to spread to the molecular periphery, and the electronic structure of the Raman virtual state is close to the pseudoquinonoidic state. When the final stage of relaxation is approached, the bond polarisabilities of those peripheral bonds relax faster than those closer to the molecular core, the phenyl ring. The molecule is in the benzenoidic form as demonstrated by the bond polarisabilities after relaxation.
基金
Project supported by the Natural Science Foundation of Beijing,China (Grant No. 2082006)
the National Natural Science Foundation of China (Grant No. 20773073)
the Key Grant Project of Chinese Ministry of Education (Grant No. 306020)
the Special Research Fund for the Doctoral Program of Higher Education,China (Grant No. 20060003050)
