Ab initio calculations of field substituent parameters and evaluation of substituent parameters through substituent effects on stability of ketenimines, isocyanides, and nitriles

被引：9

作者：

Sung, KS ^{[1
]}

机构：

[1] Natl Cheng Kung Univ, Dept Chem, Tainan 70101, Taiwan

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 2002年 / 10期

关键词：

D O I：

10.1039/b206051e

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Field substituent parameters of 26 substituents were calculated by ab initio calculations at the level of CBS-4M. The field substituent parameters, along with resonance substituent parameter sigma(R), group electronegativity iota, and polarizability parameter sigma(alpha), correlate well with stabilization energies (SE) of ketenimines, isocyanides, and nitriles, providing useful information about substituent electronic effects on the stability of ketenimines, isocyanides, and nitriles.

引用

页码：1658 / 1661

页数：4

共 50 条

[21] Analysis of substituent effects on the claisen rearrangement with ab initio and density functional theory
Aviyente, V
Yoo, HY
Houk, KN
JOURNAL OF ORGANIC CHEMISTRY, 1997, 62 (18): : 6121 - 6128
[22] Ab initio study of substituent effects in the interactions of dimethyl ether with aromatic rings
Amicangelo, Jay C.
Gung, Benjamin W.
Irwin, Daniel G.
Romano, Natalie C.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (19) : 2695 - 2705
[23] Ab initio investigation of substituent effects on bond dissociation enthalpies in siloxanes and silanols
Schwartz, M
Berry, RJ
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 538 : 9 - 17
[24] Ab initio and density functional study of substituent effects in halogenated cations of alkenes
Teberekidis, VI
Sigalas, MP
TETRAHEDRON, 2005, 61 (16) : 3967 - 3976
[25] AB-INITIO STUDY OF THE SUBSTITUENT EFFECTS OF CARBENE RADICAL REACTIONS WITH WATER
GONZALEZ, C
RESTREPO, A
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 210 : 145 - COMP
[26] An ab initio study of substituent effects in [1,3]-hydrogen shifts
Hudson, CE
McAdoo, DJ
JOURNAL OF ORGANIC CHEMISTRY, 2003, 68 (07): : 2735 - 2740
[27] Vicinal fluorine-proton coupling constants. Ab initio calculations of angular dependence and substituent effects
SanFabian, J
Guilleme, J
CHEMICAL PHYSICS, 1996, 206 (03) : 325 - 337
[28] ABINITIO CALCULATIONS ON 4-SUBSTITUTED STYRENES - THEORETICAL-MODEL FOR SEPARATION AND EVALUATION OF FIELD AND RESONANCE SUBSTITUENT PARAMETERS
REYNOLDS, WF
MEZEY, PG
HAMER, GK
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1977, 55 (03): : 522 - 529
[29] ORGANIC COUNTERIONS AND MICELLAR PARAMETERS - SUBSTITUENT EFFECTS IN A SERIES OF BENZOATES
UNDERWOOD, AL
ANACKER, EW
JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (11): : 2390 - 2393
[30] Substituent effects on the N-15 MMR parameters of azoles
Claramunt, RM
Sanz, D
Lopez, C
Jimenez, J
Jimeno, ML
Elguero, J
Fruchier, A
MAGNETIC RESONANCE IN CHEMISTRY, 1997, 35 (01) : 35 - 75

← 1 2 3 4 5 →