Theoretical study of substituent effect of physical properties and conductivity of cyclo (12) thiophene
Author
Source
Journal of Basrah Researches : Sciences
Issue
Vol. 35, Issue 2A (30 Apr. 2009)5 p.
Publisher
University of Basrah College of Education for Pure Sciences
Publication Date
2009-04-30
Country of Publication
Iraq
No. of Pages
5
Main Subjects
Topics
Abstract AR
تم في هذه الدراسة حساب قيم فرق الطاقة (Eg) لمركبات 3-substituted-cyclo(12)thiophene X-CT12المعوضة بـصيغتيه المتعادلة و المبرتنة باستخدام طريقة PM3 الشبه تجريبية حيث أن (H, CH3, OCH3, NMe2, CL, CN and NO2 = X) من خلال النتائج وجد بان قيم فرق الطاقة لجميع المركبات المبرتنة أقل بحوالي 2 إلكترون فولت مقارنة بالمركبات المتعادلة.
كما وجد بان تأثير المعوض كان معنوياً على الاوربتالات الجزيئية HOMO و LUMO.
Abstract EN
The optimized geometries and energy bands (Eg) for neutral and protonated of 3-substitutedcyclo (12) thiophene (X-CT12) have been obtained by using the semi-empirical method at level PM3, the substituents were, H, CH3, OCH3, NMe2, Cl, CN and NO2.
The Eg for protonated oligothiophenes all fall about 2 eV comparing with neutral ones.
The substituent effect on molecular orbitals HOMO and LUMO were significant.
American Psychological Association (APA)
al-Nuaymi, Man A.. 2009. Theoretical study of substituent effect of physical properties and conductivity of cyclo (12) thiophene. Journal of Basrah Researches : Sciences،Vol. 35, no. 2A.
https://search.emarefa.net/detail/BIM-382169
Modern Language Association (MLA)
al-Nuaymi, Man A.. Theoretical study of substituent effect of physical properties and conductivity of cyclo (12) thiophene. Journal of Basrah Researches : Sciences Vol. 35, no. 2A (Apr. 2009).
https://search.emarefa.net/detail/BIM-382169
American Medical Association (AMA)
al-Nuaymi, Man A.. Theoretical study of substituent effect of physical properties and conductivity of cyclo (12) thiophene. Journal of Basrah Researches : Sciences. 2009. Vol. 35, no. 2A.
https://search.emarefa.net/detail/BIM-382169
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-382169