A comparative semi-empirical study of the effect of ring ortho-substitution on the conformation of diphenylamine

被引：12

作者：

Boyle, A ^{[1
]}

机构：

[1] Univ Estadual Campinas, Inst Quim, BR-13081970 Campinas, SP, Brazil

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 469卷

关键词：

diphenylamine; molecular modelling; MOPAC; AM1; conformational analysis;

D O I：

10.1016/S0166-1280(98)00518-1

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：

An extensive theoretical study of the structural and energy properties of diphenylamine (DPA) and derivatives was carried out. The effect of ring substitution on geometrical parameters, inversion barriers and ionisation potentials was investigated for rings containing methyl, methoxy and chloro groups. The dihedral angles between phenyl rings and pyramidality of the nitrogen atom were also studied. Results were compared to the optimised geometry of the unsubstituted DPA. Calculations were carried out using the AM1 semi-empirical method. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：15 / 23

页数：9

共 29 条

[21] STRUCTURAL ASPECTS OF THE POLYANILINE FAMILY OF ELECTRONIC POLYMERS [J].

POUGET, JP ;

LARIDJANI, M ;

JOZEFOWICZ, ME ;

EPSTEIN, AJ ;

SCHERR, EM ;

MACDIARMID, AG .

SYNTHETIC METALS, 1992, 51 (1-3) :95-101

[22]

POUGET JP, 1991, MACROMOLECULES, V24, P1779

[23]

POVETEVA ZP, 1976, KRISTALLOGRAFIYA+, V21, P312

[24]

SAEBO S, 1983, J MOL STRUCT, V105, P119

[25] STRUCTURAL STUDIES OF AROMATIC-AMINES AND THE DNA INTERCALATING COMPOUNDS META-AMSA AND ORTHO-AMSA - COMPARISON OF MNDO, AM1, AND PM3 TO EXPERIMENTAL AND ABINITIO RESULTS [J].

SMITH, DA ;

ULMER, CW ;

GILBERT, MJ .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1992, 13 (05) :640-650

[26]

STARIKOVA ZA, 1989, ZH STRUKT KHIM, V30, P152

[27]

STARIKOVA ZA, 1989, ZH STRUKT KHIM, V30, P185

[28] SPECIAL ISSUE - MOPAC - A SEMIEMPIRICAL MOLECULAR-ORBITAL PROGRAM [J].

STEWART, JJP .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1990, 4 (01) :1-45

[29]

Wang Y., 1993, J MOL STRUC-THEOCHEM, V281, P91, DOI DOI 10.1016/J.MOLSTRUC.2010.10.035

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