Philicity: A unified treatment of chemical reactivity and selectivity

被引:672
作者
Chattaraj, PK [1 ]
Maiti, B [1 ]
Sarkar, U [1 ]
机构
[1] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India
关键词
D O I
10.1021/jp034707u
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 generalized concept of philicity is introduced through a resolution of identity, encompassing electrophilic, nucleophilic, and radial reactions. Locally, a particular molecular site may be more prone to electrophilic attack or another may be more prone to nucleophilic attack, but the overall philicity of the whole molecule remains conserved. Local philicity is by far the most powerful concept of reactivity and selectivity when compared to the global electrophilicity index, Fukui function, local softness, or global softness because it contains information about almost all of the known global and local descriptors of chemical reactivity and selectivity.
引用
收藏
页码:4973 / 4975
页数:3
相关论文
共 25 条
[1]  
[Anonymous], 1997, CHEM HARDNESS
[2]   Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity" - Parr RG, Yang W (1984) J Am Chem Soc 106: 4049-4050 [J].
Ayers, PW ;
Levy, M .
THEORETICAL CHEMISTRY ACCOUNTS, 2000, 103 (3-4) :353-360
[3]   ELECTRONEGATIVITY DYNAMICS IN A CHEMICAL-REACTION [J].
CHATTARAJ, PK ;
NATH, S .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1994, 49 (05) :705-725
[4]   Chemical reactivity and selectivity: Local HSAB principle versus frontier orbital theory [J].
Chattaraj, PK .
JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (02) :511-513
[5]  
FUENTEALBA P, 2002, REV MODERN QUANTUM C, P1013, DOI DOI 10.1142/9789812775702_0034
[6]   ROLE OF FRONTIER ORBITALS IN CHEMICAL-REACTIONS [J].
FUKUI, K .
SCIENCE, 1982, 218 (4574) :747-754
[7]  
GEERLINGS P, IN PRESS CHEM REV
[8]   ASPECTS OF THE SOFTNESS AND HARDNESS CONCEPTS OF DENSITY-FUNCTIONAL THEORY [J].
HARBOLA, MK ;
CHATTARAJ, PK ;
PARR, RG .
ISRAEL JOURNAL OF CHEMISTRY, 1991, 31 (04) :395-402
[9]  
Lee C., 1988, J MOL STRUC-THEOCHEM, V163, P305
[10]   Reactivity of the HIV-1 nucleocapsid protein p7 zinc finger domains from the perspective of density-functional theory [J].
Maynard, AT ;
Huang, M ;
Rice, WG ;
Covell, DG .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1998, 95 (20) :11578-11583