Substituent effects

Chattaraj, Pratim K. ; Nelly, Gonzalez-Rivas ; Matus, Myrna H. ; Galvan, Marcelo (2005) Substituent effects Journal of Physical Chemistry A, 109 (25). pp. 5602-5607. ISSN 1089-5639

Full text not available from this repository.

Official URL:

Related URL:


Inductive and resonance effects of different substituents (CH3, Cl, NH3, CN, NO2) on the reactivity of the nitrogen and oxygen centers of several saturated and unsaturated hydroxylamine derivates toward hard and soft electrophiles are analyzed in terms of various conceptual DFT based descriptors calculated using B3LYP/6-311G∗∗ method. In most cases, the ±I and ±M effects are correctly described by these descriptors. The way the substituent effect dies down as the distance between the substituent and the active center increases is also analyzed. It is observed that more than one effect is to be considered to properly understand the effect of a substituent on reactivity.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:6237
Deposited On:20 Oct 2010 11:30
Last Modified:27 May 2011 10:16

Repository Staff Only: item control page