Conformational preferences of flavone and isoflavone in the gas phase, aqueous solution and organic solution

被引：14

作者：

Ishiki, HM

Aleman, C

Galembeck, SE

机构：

[1] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Pret, Dept Quim, Lab Modelagem Mol, BR-14049902 Ribeirao Preto, SP, Brazil

[2] Univ Politecn Catalunya, ETS Engn Ind Barcelona, Dept Engn Quim, E-08028 Barcelona, Spain

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 287卷 / 5-6期

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/S0009-2614(98)00248-6

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：

Flavone and isoflavone are an important class of secondary metabolites that are widely distributed in nature. In this Letter we have determined the conformational preferences of each compound in the gas phase, aqueous solution and organic solution. Gas-phase calculations were performed using AM1, MNDO, HF/3-21G, HF/6-31G(d) and B3-LYP/6-31G(d) calculations. Besides solution calculations were performed using the MST solvation model. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：579 / 584

页数：6

共 35 条

[21] Solvent effects in chloroform solution: Parametrization of the MST/SCRF continuum model [J].

Luque, FJ ;

Zhang, Y ;

Aleman, C ;

Bachs, M ;

Gao, J ;

Orozco, M .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (10) :4269-4276

[22] AN AM1-SCRF APPROACH TO THE STUDY OF CHANGES IN MOLECULAR-PROPERTIES INDUCED BY SOLVENT [J].

LUQUE, FJ ;

NEGRE, MJ ;

OROZCO, M .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (17) :4386-4391

[23] The anti-HIV activity and mechanisms of action of pure compounds isolated from Rosa damascena [J].

Mahmood, N ;

Piacente, S ;

Pizza, C ;

Burke, A ;

Khan, AI ;

Hay, AJ .

BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 1996, 229 (01) :73-79

[24] APPROXIMATE EVALUATIONS OF THE ELECTROSTATIC FREE-ENERGY AND INTERNAL ENERGY CHANGES IN SOLUTION PROCESSES [J].

MIERTUS, S ;

TOMASI, J .

CHEMICAL PHYSICS, 1982, 65 (02) :239-245

[25]

MIERTUS S, 1981, CHEM PHYS, V55, P1981

[26] Antioxidative activities of natural compounds found in plants [J].

Miyake, T ;

Shibamoto, T .

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, 1997, 45 (05) :1819-1822

[27] Note on an approximation treatment for many-electron systems [J].

Moller, C ;

Plesset, MS .

PHYSICAL REVIEW, 1934, 46 (07) :0618-0622

[28] SCALED PARTICLE THEORY OF AQUEOUS AND NON-AQUEOUS SOLUTIONS [J].

PIEROTTI, RA .

CHEMICAL REVIEWS, 1976, 76 (06) :717-726

[29] THEORETICAL AND EXPERIMENTAL-STUDY OF FLAVONES AS INHIBITORS OF XANTHINE-OXIDASE [J].

RASTELLI, G ;

COSTANTINO, L ;

ALBASINI, A .

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 1995, 30 (02) :141-146

[30]

Stewart J. J. P., 1990, Quant.Chem. Prog. Exch, V10

← 1 2 3 4 →