QUANTUM CHEMICAL STUDY OF THE EFFECT OF ALKYL GROUPS AND THEIR POSTION IN THIOPHENE FUSED RINGS ON GEOMETRY AND SOME PHYSICAL PROPERTIES
journal of kerbala university,
2013, Volume 9, Issue 2, Pages 65-90
AbstractThe 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
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