Theoretical study of substituent effect of physical properties and conductivity of cyclo (12)‎ thiophene

الملخص 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.