Intermolecular reactivity through the generalized philicity concept

被引：236

作者：

Parthasarathi, R

Padmanabhan, J

Elango, M

Subramanian, V ^{[1
]}

Chattaraj, PK

机构：

[1] Cent Leather Res Inst, Chem Lab, Madras 600020, Tamil Nadu, India

[2] LN Govt Coll, Dept Phys, Ponneri 601204, India

[3] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 394卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.07.002

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：

In the light of the generalized philicity concept, intermolecular reactivity of some selected systems is analyzed and the concept of group philicity (omega(g)) has been proposed. It can be found that DFT offers the possibility to calculate important functional group properties from the first principles in a non-empirical way. Unified philicity clearly predicts the exact reactivity trends for all the selected systems. In conjunction with the electrophilicity, omega(g)(+) offers direct availability of charge distributions of molecular systems in a more pronounced way than the relative electrophilicity/nucleophilicity and the group softness and might be of importance in reactivity studies. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：225 / 230

页数：6

共 33 条

[1] *ACC INC, DMOL
[2] [Anonymous], 1997, CHEM HARDNESS
[3] Carey F.A., 2000, ADV ORGANIC CHEM A, V3
[4] Philicity: A unified treatment of chemical reactivity and selectivity
Chattaraj, PK
Maiti, B
Sarkar, U
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (25) : 4973 - 4975
[5] CHATTARAJ PK, IN PRESS INT J QUANT
[6] CHATTARAJ PK, 2003, INTERNET ELECT J MOL
[7] Chermette H, 1999, J COMPUT CHEM, V20, P129, DOI 10.1002/(SICI)1096-987X(19990115)20:1<129::AID-JCC13>3.0.CO
[8] 2-A
[9] A direct evaluation of regional Fukui functions in molecules
Contreras, RR
Fuentealba, P
Galván, M
Pérez, P
[J]. CHEMICAL PHYSICS LETTERS, 1999, 304 (5-6) : 405 - 413
[10] ABINITIO DETERMINATION OF SUBSTITUENT CONSTANTS IN A DENSITY FUNCTIONAL THEORY FORMALISM - CALCULATION OF INTRINSIC GROUP ELECTRONEGATIVITY, HARDNESS, AND SOFTNESS
DEPROFT, F
LANGENAEKER, W
GEERLINGS, P
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (09) : 1826 - 1831

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