.H. Ali, J. (2012). PM3 study of some newly synthesis compounds incorporating simultaneously two deferent heterocyclic rings :1,3,4-oxadiazole and 1,3,4-thiadiazole. , 0(45), 30-44.
Jaafar .H. Ali. "PM3 study of some newly synthesis compounds incorporating simultaneously two deferent heterocyclic rings :1,3,4-oxadiazole and 1,3,4-thiadiazole". , 0, 45, 2012, 30-44.
.H. Ali, J. (2012). 'PM3 study of some newly synthesis compounds incorporating simultaneously two deferent heterocyclic rings :1,3,4-oxadiazole and 1,3,4-thiadiazole', , 0(45), pp. 30-44.
.H. Ali, J. PM3 study of some newly synthesis compounds incorporating simultaneously two deferent heterocyclic rings :1,3,4-oxadiazole and 1,3,4-thiadiazole. , 2012; 0(45): 30-44.

PM3 study of some newly synthesis compounds incorporating simultaneously two deferent heterocyclic rings :1,3,4-oxadiazole and 1,3,4-thiadiazole

Iraqi National Journal Of Chemistry
Article 1, Volume 0, Issue 45, 2014, Pages 30-44
Author
Jaafar .H. Ali
Abstract
Abstract
The PM3 semi empirical MO method within the Gaussian 03 program was used to study twelve newly synthesis compounds(1-12) along with the parent compound,1, incorporating two heterocyclic 1,3,4-oxadiazole and 1,3,4-thiadiazole rings were studied theoretically using . The geometric parameters, dipole moments, electron densities, HOMO and LUMO energies and thermodynamics data Uo, Ho, So, Go, and Ao of these compounds were reported. Finally, the intra molecular hydrogen bonding interaction between oxygen and hydrogen atoms within the same compound was discussed .It was shown that the compound with the NO2 substituent has the stronger intra hydrogen bonding interaction.
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