Ab initio Study of Tri ethyl Phosphine Oxide Stability and its Calcogenides
محل انتشار: همایش منطقه ای شیمی
سال انتشار: 1389
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 385
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شناسه ملی سند علمی:
MIAUCHEMISTRY01_014
تاریخ نمایه سازی: 18 اسفند 1397
چکیده مقاله:
The molecular geometries of (CH3CH2)3P=X , (X=O,S,Se) were fully optimized using the gradient minimization technique in different solvents the computed geometrical parameteres at the HF/6-31G* level of theory corresponds well to those determined experimentally by X-ray and ED diffraction. The relative stability of these molecules were investigated at the Hartery-Fock method and 6-31G* basis set in toluene, chloroform, dichloroethane, dicloromethane, acetone, ethanol, methanol, DMSO and benzene as solvents. The results are summerized in the table and shows these molecules are more stable in polar solvents rather than nonpolar solvens.
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نویسندگان
Alireza Fadakar
Chemistry Department,Islamic Azad University Ardabil Branch, Ardabil Iran
Saleh Khani
Chemistry Department,Islamic Azad University Ardabil Branch, Ardabil Iran