ISSN: 1813-0410

Keywords : Triazole


Theoretical study for some novelty Triazole derivatives by using Ab Intio calculations(RHF -Model) .

Manal. A. Mohammad; Gehan H. Abdul- Ameer; Lemya S. Mahdi

journal of kerbala university, Volume 11, Issue 4, Pages 168-176

RHF calculations, within Gaussian03 Program, have been carried out after complete optimization of geometry on X and Y disubstituted of (1H1,2,3,-triazole-4-Yl) ethoxy) methy)-1H-1,2,3-triazole) , where X is H , COOH , COCH3 , and 2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl. Y is C7H15. It was found that the compound R-sugar the more Stability than other compounds and all of them increasing dipole moment and hardness and decreasing in HOMO and LUMO energies. Geometrical parameters ,total energy ,electron charge ,Ionization energies , and the E0,H0,G0,A0,CP,CV and S0 thermodynamics functions are reported.