Ab initio computations of the geometrical, electronic, and vibrational properties of the ground state, the anion radical, and the N,N'-dihydro cation radical of 4,4'-bipyridine compared to transient Raman spectra

被引:71
|
作者
OuldMoussa, L
Poizat, O
CastellaVentura, M
Buntinx, G
Kassab, E
机构
[1] CNRS, SPECTROCHIM INFRAROUGE & RAMAN LAB, UPR 2631T, F-94320 THIAIS, FRANCE
[2] UNIV SCI & TECH LILLE FLANDRES ARTOIS, LAB SPECTROCHIM INFRAROUGE & RAMAN, UPR 2631L, F-59655 VILLENEUVE DASCQ, FRANCE
[3] UNIV PARIS 06, LAB DYNAM INTERACT MOLEC, F-75230 PARIS, FRANCE
来源
JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 06期
关键词
D O I
10.1021/jp951839h
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The geometrical and electronic structures, the force constants, the vibrational frequencies, and the potential energy distributions for various isotopomers of 4,4'-bipyridine (44BPY) in the ground state S-0 and for the corresponding anion radical 44BPY(.-) and N,N'-dihydro cation radical 44BPYH(2)(.+) have been computed by the 3-21G(+*) ab initio method, with the RHF formalism for the ground state S-0 and with the ROHF formalism for the ionic species. The theoretical results have been compared to the available vibrational data. The very good agreement between calculations and experiment has allowed the determination of the conformations of the S-0 state and of the ion radicals. The ground state is characterized by an aromatic structure in which the two pyridyl rings are linked in a twisted conformation, and the ionic species present a quinoidal planar distortion, more marked in the cation radical than in the anion radical.
引用
收藏
页码:2072 / 2082
页数:11
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