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Scientific Publishing Center
Document Details
Document Type
:
Article In Journal
Document Title
:
Indirect Electrochemical Oxidation of Picolines. Ab-initio Treatment
الأكسدة غير المباشرة لمركبات البيكولين بإستخدام كيمياء الكم
Subject
:
Chemistry & Biochemistry
Document Language
:
English
Abstract
:
The structures of 2-picoline, 3-picoline and 4-picoline (neutral and intermediate cationic species) have been optimized using 6- 311G* basis set at RHF and UHF levels. The results of MOcalculations were interpreted in terms of energies and coefficients of their molecular orbitals (HOMO and LUMO), stabilization energy, and dipole moments. The computed electronic charge density of HOMO was located on CH2 + group of 2- and 3-picoline cationic species, which prevented the formation of aldehyde diacetate. On the other hand, all charge densities of HOMO in cationic 4-picoline were mainly localized on the ring with no charge density on CH2 + group. The CH2 + group of 4-picoline cationic species could eventually be easily attacked by acetate to form aldehyde diacetate. The results of MO calculations confirmed the suggested oxidation mechanism reported.
ISSN
:
1012-1319
Journal Name
:
Science Journal
Volume
:
16
Issue Number
:
1
Publishing Year
:
1424 AH
2004 AD
Number Of Pages
:
8
Article Type
:
Article
Added Date
:
Sunday, October 11, 2009
Researchers
Researcher Name (Arabic)
Researcher Name (English)
Researcher Type
Dr Grade
Email
شعيل أحمد عبد الله الثبيتي
SHAEEL A. AL-THABATTI
Researcher
فوزية محمد النويصر
FOWZIA M. AL-NOWAISER
Researcher
Files
File Name
Type
Description
22502.pdf
pdf
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