ISSN: 1813-0410

Author : A. Mohammad, Manal.


QUANTUM CHEMICAL STUDY OF THE EFFECT OF ALKYL GROUPS AND THEIR POSTION IN THIOPHENE FUSED RINGS ON GEOMETRY AND SOME PHYSICAL PROPERTIES

H. Ali; Jaafar; Manal. A. Mohammad

journal of kerbala university, Volume 9, Issue 2, Pages 65-90

The quantum mechanical calculations method by using the PM3 method were carried out for 28 compounds of thiophene fused ring containing from one to seven rings including Alkyl- groups[- CH3 , -C10H21] in addition to the unsubstituted group for four position of ring.
This study includes the equilibrium geometries[Bonds length and the bond Angles] and some of physical properties[ total energy, dipole moments , energies of HOMO and LUMO and the difference between them, ionization energy ,charges and the electron densities and finally the standard thermodynamics functions [U0,H0,S0,G0,A0]for all molecules . These compounds are compared with 28 the corresponding hydrocarbon compound