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

共 50 条

[31] An ab initio molecular orbital study of the reduction of carbonyls by alkylaluminum complexes
Bundens, JW
Seida, PR
Jeyakumar, D
Francl, MM
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2005, 24 (03): : 195 - 202
[32] AB-INITIO MOLECULAR ORBITAL STUDY OF BONDING IN FLUOROCARBONIUM IONS
BAIRD, NC
DATTA, RK
CANADIAN JOURNAL OF CHEMISTRY, 1971, 49 (22): : 3708 - &
[33] Ab initio molecular orbital study of the acidity of hydrated lithium hydroxide
Marshall, CL
Nicholas, JB
Brand, H
Carrado, KA
Winans, RE
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (39): : 15748 - 15752
[34] AB-INITIO MOLECULAR-ORBITAL STUDY OF GEOMETRY OF INTERHALOGENS
GUEST, MF
HALL, MB
HILLIER, IH
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1973, 69 (12): : 1829 - 1834
[35] Ab initio molecular orbital study of the benzene-chlorine complex
Matsuzawa, H
Osamura, Y
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1997, 70 (07) : 1531 - 1537
[36] Ab initio molecular orbital study of dithiopyrrolopyrrole and its structural isomers
Nourmohammadian, F
Yavari, I
Ajami, D
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2005, 180 (02) : 443 - 451
[37] HYDROGEN POLYOXIDES - AB-INITIO MOLECULAR-ORBITAL STUDY
PLESNICAR, B
KAISER, S
AZMAN, A
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (17) : 5476 - 5477
[38] AB-INITIO MOLECULAR-ORBITAL STUDY OF PROTONATION OF AMINES
HOPKINSON, AC
CSIZMADI.IG
THEORETICA CHIMICA ACTA, 1974, 34 (02): : 93 - 103
[39] Benzannelation effect on enediyne cycloaromatization: An ab initio molecular orbital study
Koseki, S
Fujimura, Y
Hirama, M
JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (38): : 7672 - 7675
[40] Ab initio molecular orbital study of small magnesium dihalide clusters
Axten, J.
Trachtman, M.
Bock, C.W.
Journal of Physical Chemistry, 1994, 98 (32):

← 1 2 3 4 5 →