Qua ntitative correlations between the vibrational frequencies and electron delocalizatio ns in ۲-D-۱,۳-dioxane, -dithi ane and –diselenan e. A hybrid-density func tional theory study and natural bond orbital interpretatio n

The knowledge a bout confor mational properties of h eterocyclic c ompounds is of very g eneral intere st since sat urated heterocyclic com pounds comprise a large segment of organi c and inorga nic chemistry and are q uite widesp read in natu re, e.g., in alkaloids, c arbohydrate s, and plant growth regulators, among other compounds.Since the prefer red geometry of many molecules can be viewed as the result of the maxim ization of an interactio n between the best don or lone pair and the b est acceptor bond ,the stereoelectron ic interactions are expe cted to play an important role in the conformational properties of heterocyclic compounds T he most dom inant confo rmation-controllingfacto r in carbohydrate com pounds is known as the anomeric effect (AE).

کلیدواژه ها:

۲-D- ۱ ، ۳-dioxane ، vibrational frequen cy ، electro n delocalization ، mol ecular modeling