شماره ركورد كنفرانس
3834
عنوان مقاله
NBO analysis and ab initio study of solvent effect on the Conformational behaviours of properties of 2-Halo-1,3-Dioxanes and analogs containing F , Cl , Br atoms
پديدآورندگان
Khorshidi fard Laleh khorshidi651@gmail.com Department of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran/Department of Chemistry, Khouzestan Science and Research Branch, Islamic Azad University, Ahvaz, Iran; , Hassanzadeh Neda Department of Chemistry, Khouzestan Science and Research Branch, Islamic Azad University, Ahvaz, Iran
تعداد صفحه
3
كليدواژه
quantum mechanice , NBO analysis , ab initio , B3LYP , 2 , Halo , 1 , 3 , Dioxanes
سال انتشار
1395
عنوان كنفرانس
نوزدهمين سمينار شيمي فيزيك ايران
زبان مدرك
انگليسي
چكيده فارسي
The NBO analysis and ab initio study of solvent effect on the Conformational behaviours of axial and equatorial 2-fluoro-1,3-dioxane (1,2), 2-chloro-1,3-dioxane (3,4), and 2-bromo-1,3-dioxane (5,6), in various solvent containing water, acetonitrile and Diethylether have been analyzed by means of natural bond orbital (NBO) and ab initio, B3LYP/6–311+G** level. Both methods showed the axial preference for compounds 1–6.
كشور
ايران
لينک به اين مدرک