Calculation of pK values of flavylium salts from the optimization of correlation weights of local graph invariants

被引：15
|
作者：
Peruzzo, PJ
Marino, DJG
Castro, EA
Toropov, AA
机构：
[1] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, CEQUINOR, RA-1900 La Plata, Argentina
[2] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, CIMA, RA-1900 La Plata, Argentina
[3] Vostok Innovat Co, Tashkent 700047, Uzbekistan
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 572卷
关键词：
topological descriptor; optimization; correlation weights;
D O I：
10.1016/S0166-1280(01)00559-0
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 new topological descriptor based on the process of optimization of correlation weights of local graph invariants is proposed to calculate pK values of flavylium salts. Comparison with available experimental data shows a quite satisfactory agreement and the present results improve some previous calculations resorting to the employment of several molecular and topological descriptors. Some future developments on this issue are pointed out aiming to the use of these models to propose new potential food dyes. (C) 2001 Elsevier Science BN. All rights reserved.
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页码：53 / 60
页数：8
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