INDO Calculation of Spin Densities in Radical Cations of a Series of Substituted Nitro- and m-Dinitrobenzenes |
| |
Authors: | Kazakova V M Pesterev P A Minina N E |
| |
Institution: | (1) Lomonosov Moscow State Academy of Fine Chemical Technology, Moscow, Russia |
| |
Abstract: | The spin densities in radical cations of 22 substituted nitro- and m-dinitrobenzenes were calculated by the INDO method. For radical anions of substituted nitrobenzenes, a good linear correlation was obtained between the spin densities sNsN and experimental hyperfine coupling constants with the nitrogen atoms of the NO2 groups (a
N): a
N = K
N
s
N
s
N, where K
N = 428.58 (R
2 = 0.96). For radical anions of substi- tuted m-dinitrobenzenes, no satisfactory agreement between the calculated and experimental a
N constants was attained. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |