A density functional approach to hardness, polarizability, and valency of molecules in chemical reactions

被引：184

作者：

Ghanty, TK ^{[1
]}

Ghosh, SK ^{[1
]}

机构：

[1] BHABHA ATOM RES CTR, DIV HEAVY WATER, BOMBAY 400085, MAHARASHTRA, INDIA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 30期

关键词：

D O I：

10.1021/jp960276m

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：

We have studied the variation of hardness, polarizability, and valency of molecules during the course of a chemical reaction. For isomerization reactions, the quantities are calculated through Kohn-Sham version of spin-polarized density functional theory while for other types of reactions, available data on polarizability are used for the study. It is observed that a state of minimum polarizability usually can be associated with higher stability or maximum hardness.

引用

页码：12295 / 12298

页数：4

共 52 条

[1] ON THE CONCEPT OF LOCAL HARDNESS IN CHEMISTRY [J].

BERKOWITZ, M ;

GHOSH, SK ;

PARR, RG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (24) :6811-6814

[2] HARDNESS PROFILE AND ACTIVATION HARDNESS FOR ROTATIONAL ISOMERIZATION PROCESSES .2. THE MAXIMUM HARDNESS PRINCIPLE [J].

CARDENASJIRON, GI ;

TOROLABBE, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (34) :12730-12738

[3]

CHANDRA AK, 1994, THEOCHEM-J MOL STRUC, V118, P297, DOI 10.1016/S0166-1280(09)80019-5

[4] HARDNESS DYNAMICS IN A CHEMICAL-REACTION [J].

CHATTARAJ, PK ;

NATH, S .

CHEMICAL PHYSICS LETTERS, 1994, 217 (03) :342-348

[5] AB-INITIO SCF STUDY OF MAXIMUM HARDNESS AND MAXIMUM MOLECULAR VALENCY PRINCIPLES [J].

CHATTARAJ, PK ;

NATH, S ;

SANNIGRAHI, AB .

CHEMICAL PHYSICS LETTERS, 1993, 212 (3-4) :223-230

[6] HARDNESS, CHEMICAL-POTENTIAL, AND VALENCY PROFILES OF MOLECULES UNDER INTERNAL ROTATIONS [J].

CHATTARAJ, PK ;

NATH, S ;

SANNIGRAHI, AB .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (37) :9143-9145

[7] AN AB-INITIO STUDY RESULTING IN A GREATER UNDERSTANDING OF THE HSAB PRINCIPLE [J].

CHATTARAJ, PK ;

SCHLEYER, PV .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (03) :1067-1071

[8]

DAHL JP, 1984, LOCAL DENSITY APPROX

[9] ON PEARSON HSAB PRINCIPLE [J].

DATTA, D .

INORGANIC CHEMISTRY, 1992, 31 (13) :2797-2800

[10] HARDNESS PROFILE OF A REACTION-PATH [J].

DATTA, D .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (06) :2409-2410

← 1 2 3 4 5 6 →