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
كليدواژه :
quantum mechanice , NBO analysis , ab initio , B3LYP , 2 , Halo , 1 , 3 , Dioxanes
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
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.
