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 TypeDr GradeEmail
شعيل أحمد عبد الله الثبيتيSHAEEL A. AL-THABATTIResearcher  
فوزية محمد النويصرFOWZIA M. AL-NOWAISERResearcher  

Files

File NameTypeDescription
 22502.pdf pdf 

Back To Researches Page