A. Al-Naimi, A. (2009). Theoretical Study of Substituent Effect of Physical Properties and Conductivity of Cyclo(12)thiophene. , 35(2), 92-96.
an A. Al-Naimi. "Theoretical Study of Substituent Effect of Physical Properties and Conductivity of Cyclo(12)thiophene". , 35, 2, 2009, 92-96.
A. Al-Naimi, A. (2009). 'Theoretical Study of Substituent Effect of Physical Properties and Conductivity of Cyclo(12)thiophene', , 35(2), pp. 92-96.
A. Al-Naimi, A. Theoretical Study of Substituent Effect of Physical Properties and Conductivity of Cyclo(12)thiophene. , 2009; 35(2): 92-96.

Theoretical Study of Substituent Effect of Physical Properties and Conductivity of Cyclo(12)thiophene

Journal of Basrah Researches (Sciences)
Article 1, Volume 35, Issue 2, 2009, Pages 92-96    PDF (0 K)
Author
an A. Al-Naimi
Abstract
The optimized geometries and energy bands (Eg) for neutral and protonated of 3-substituted-cyclo(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.
Keywords
Substituent effects; HOMO and LUMO; Conductivity
Statistics
Article View: 67
PDF Download: 19


Journal Management System. Powered by iJournalPro.com