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Saadullah Gary Aziz
Document Details
Document Type
:
Article In Conference
Document Title
:
Solvent Effect on the Tautomeric Equilibria of 2- and 4-
.Solvent Effect on the Tautomeric Equilibria of 2- and 4
Subject
:
Physical Chemistry
Document Language
:
English
Abstract
:
The tautomeric equilibria of 2- and 4-hydroxypyridines and their sulphur analogues were investigated at the HF/6-31 G+d level of theory. The potential energy surface of the tautomerization process is explored, critical points are well identified, and a correlation effect on the energetic of the process is computed at the MP2 level. Similarities and differences in the geometric features of the transition states of the 2- and 4-hydroxy derivatives are pointed out. The effect of replacing oxygen by sulphur on the geometries and energies of the tautameric equilibria are discussed. Solvent effects on the studied tautomerization processes are carefully examined using the self-consistent reaction field model (SCRF). Results of the present work elaborate on the known chemistry of pyridines and phenols.
Conference Name
:
1st conference on chemistry organized by Cairo university
Duration
:
From : 6 / 3 /2000 AD - To : 9/3/2000 AD
Publishing Year
:
1420 AH
2000 AD
Number Of Pages
:
1
Article Type
:
Article
Conference Place
:
Cairo
Organizing Body
:
Cairo University
Added Date
:
Saturday, October 3, 2009
Researchers
Researcher Name (Arabic)
Researcher Name (English)
Researcher Type
Dr Grade
Email
سعدالله قاري
Saadullah Gary
Researcher
Doctorate
saziz@kau.edu.sa
Files
File Name
Type
Description
20740.pdf
pdf
Abstract
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