Main Page
About Science
Faculty Deanship
Letter of Dean
Overview of Deanship
Vice Deans
Vice Dean
Letter of Vice-dean
Overview of Vice-deanship
Vice Dean for Graduate Studies
Letter of Vice Dean for Graduate Studies
Overview of Vice Dean of Postgraduate Studies
Research and Innovation Unit
Vice Dean for Girls Campus
Faculty Management
Letter of Managing Director-Boys Campus
Letter of Managing Director-Girls Campus
Overview of Management
Educational Affairs
Males Campus
Staff
Females Campus
Contact Us
Research
عربي
English
About
Admission
Academic
Research and Innovations
University Life
E-Services
Search
Faculty of Sciences
Document Details
Document Type
:
Article In Journal
Document Title
:
Solvent and substituent effects on the electronic structures of triazoles: Computational study
Solvent and substituent effects on the electronic structures of triazoles: Computational study
Subject
:
Chemistry
Document Language
:
English
Abstract
:
The tautomerisation reaction of 1,2,3-triazole and some of its derivatives has been studied and the transition states were located. The analysis of results indicates that 2H-triazole is more stable than the 1H-tautomer in all studied compounds in gas phase and in solution. The proton detachment energies and the geometries of the compounds studied were analysed using density functional theory (DFT) and Hartree-Fock (HF) methods in gas phase and solution. Deprotonation takes place in all cases studied by the detachment of N-H proton. The solvent effect on the stability the tautomeric and anion forms of studied compounds has been examined using B3LYP/6-31G* level of theory by applying the polarisable continuum model.
ISSN
:
0892-7022
Journal Name
:
Molecular Simulation
Volume
:
37
Issue Number
:
1
Publishing Year
:
1432 AH
2011 AD
Article Type
:
Article
Added Date
:
Saturday, June 16, 2012
Researchers
Researcher Name (Arabic)
Researcher Name (English)
Researcher Type
Dr Grade
Email
Mohamed F Shibl
Shibl, Mohamed F
Researcher
Doctorate
شعبان علي كامل الربعي
Elroby, Shabaan Ali Kamel
Researcher
Doctorate
skamel@kau.edu.sa
Rifaat H Hilal
Hilal, Rifaat H
Researcher
Doctorate
rhhilal@hotmail.com
Files
File Name
Type
Description
33615.pdf
pdf
Abstract
Back To Researches Page