Ab initio molecular orbital study of dinitrobenzene radical anions

被引：8

作者：

Kayanuma, Megumi ^{[1
]}

Hosoi, Haruko ^{[1
]}

Furuya, Akiko ^{[1
]}

Masuda, Yuichi ^{[1
]}

Takano, Keiko ^{[1
]}

机构：

[1] Ochanomizu Univ, Dept Chem & Biochem, Grad Sch Humanities & Sci, Bunkyo Ku, Tokyo 1128610, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 494卷 / 4-6期

关键词：

ELECTRON SPIN RESONANCE; ALTERNATING LINEWIDTHS; EXCHANGE KINETICS; 1,3-DINITROBENZENE; SPECTRA; ESR; TEMPERATURE; CRYSTAL;

D O I：

10.1016/j.cplett.2010.05.082

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：

A theoretical study of 1,3-dinitrobenzene (DNB) radical anion, which exhibits an intramolecular electron transfer reaction in solution, is reported. The geometries of 1,3-DNB and 1,4-DNB radical anions have been optimized as isolated species to reveal their intrinsic properties by using CASSCF theory with the aug-cc-pVDZ basis set. Single-point energy calculations have been carried out at the CASPT2 and CCSD(T) levels. It is demonstrated that the 1,3-DNB radical anion is slightly more stable as an electronically localized structure in the absence of solvent, whereas the 1,4-DNB radical anion has a delocalized structure. (C) 2010 Elsevier B. V. All rights reserved.

引用

页码：139 / 143

页数：5

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