Predictive capacity of semi-empirical MNDO/PM3 and molecular mechanics MM2 estimations of the reactivity of cyclic nitrones as spin traps

被引：8

作者：

Dultsev, F. N. ^{[1
]}

Dultseva, G. G.

机构：

[1] RAS, Inst Semicond Phys SB, Novosibirsk, Russia

[2] RAS, Inst Chem Kinet & Combust SB, Novosibirsk, Russia

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 429卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2006.08.078

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：

It is shown that the reactivity of nitrone compounds in spin trapping reactions (addition of short-lived free radicals to the nitrone double bond) can be predicted by means of not very complicated semi-empirical procedures simulating a hypothetical adsorption complex and its further transformation into spin adducts. Thus estimated reaction characteristics (the site of radical addition to a nitrone, stability of the resulting spin adduct, the effect of its geometry on hyperfine splitting constants in the EPR spectra of spin adducts) generally agree with the experimental data available on these nitrones. (c) 2006 Elsevier B.V. All rights reserved.

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页码：445 / 449

页数：5

相关论文

共 15 条

[1] Gas-sensing properties of porphyrin dimer Langmuir-Blodgett films [J].

Arnold, DP ;

Manno, D ;

Micocci, G ;

Serra, A ;

Tepore, A ;

Valli, L .

THIN SOLID FILMS, 1998, 327 :341-344

[2] GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J].

DEWAR, MJS ;

THIEL, W .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4899-4907

[3] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL [J].

DEWAR, MJS ;

ZOEBISCH, EG ;

HEALY, EF ;

STEWART, JJP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) :3902-3909

[4] The characterization and gas-sensing properties of a novel amphiphilic phthalocyanine LB film [J].

Ding, X ;

Xu, H .

THIN SOLID FILMS, 1999, 338 (1-2) :286-290

[5]

DULTSEV FN, 2006, J STRUCT CHEM, V47, P575

[6] Derivatives of dihydropyrazine-1,4-dioxide, 3-imidazoline 3-oxide, and alpha-phenyl nitrones with functional groups as new spin traps in solution and in the gas phase [J].

Dultseva, GG ;

Skubnevskaya, GI ;

Tikhonov, AY ;

Mazhukin, DG ;

Volodarsky, LV .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (44) :17523-17527

[7]

DULTSEVA GG, 1989, IZV SIB OTD AN KHIM, V1, P77

[8] The gas sensitivity of a metal-insulator-semiconductor field-effect-transistor based on Langmuir-Blodgett films of a new asymmetrically substituted phthalocyanine [J].

Hu, WP ;

Liu, YQ ;

Xu, Y ;

Liu, SG ;

Zhou, SQ ;

Zhu, DB ;

Xu, B ;

Bai, CL ;

Wang, C .

THIN SOLID FILMS, 2000, 360 (1-2) :256-260

[9]

Ingram D.I., 1958, FREE RADICALS STUDIE

[10] SO2 gas sensors using polymers with different amino groups [J].

Matsuguchi, M ;

Tamai, K ;

Sakai, Y .

SENSORS AND ACTUATORS B-CHEMICAL, 2001, 77 (1-2) :363-367