QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs

被引：38

作者：

Mercader, A

Castro, EA

Toropov, AA

机构：

[1] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, CEQUINOR, RA-1900 La Plata, Argentina

[2] Vostok Innovat Co, Tashkent 700047, Uzbekistan

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 330卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)01126-X

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 quantitative structure-property modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs (AOMGs) is presented. The method is applied to a set comprising 51 hydrocarbon molecules and results are quite good, with lower average deviations than experimental uncertainties. Some possible applications and further extensions of the calculation procedure are pointed out. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：612 / 623

页数：12

共 35 条

[1]

Balaban A.T., 1976, CHEM APPL GRAPH THEO

[2]

Balaban A. T., 1980, LECT NOTES CHEM, V15

[3]

BALABAN AT, 1966, REV ROUM CHIM, V11, P1205

[4]

BALABAN AT, 1994, REV ROUM CHIM, V39, P245

[5] LOCAL VERSUS GLOBAL (IE ATOMIC VERSUS MOLECULAR) NUMERICAL MODELING OF MOLECULAR GRAPHS [J].

BALABAN, AT .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1994, 34 (02) :398-402

[6]

BALABAN AT, 1975, COMMUN MATH COMPUT C, V1, P33

[7] TOPOLOGICAL ATOMIC INDEXES AND THE ELECTRONIC CHARGES IN ALKANES [J].

BONCHEV, D ;

KIER, LB .

JOURNAL OF MATHEMATICAL CHEMISTRY, 1992, 9 (01) :75-85

[8]

BONCHEV D, 1983, INFORMATION THEORETI

[9]

Bonchev D., 1994, GRAPH THEORETICAL AP

[10] Improved simple protocols to calculate hydrocarbon enthalpies of formation from ab initio total energies [J].

Castro, EA .

COMPUTERS & CHEMISTRY, 1997, 21 (05) :305-308

← 1 2 3 4 →