Stereoelectronic interaction effects on the conforma tional pr operties o f ۲-halo-۲-o xo-۱, ۳, ۲- dioxaphosphorinanes and the ir S, Se a nalogues

۱, ۳, ۲ -Dioxaphosphorinanes are an important class o f organoph osphorus heterocycles, which continue to attract considerable interest d ue to their u nique stereochemical fea tures and di verse potential biological applicatio ns. Six me mbered ring phosphates are interesting systems from the conformation l point of v iew since there are sev eral electronic effects, as the endo- and exo a nomeric effects, that can play an important role in the conformational p references of the substituents on ph osphorus [۱]. There is no publishe d experimental or quantitative theoretical data about the donor–accepto r delocaliz ation effects on the con formational properties of ۲-halo-۲ -oxo-۱, ۳, ۲ -dioxaphos phorinanes. In this work , the stereoelectronic i nteraction effects, dipole-dipole interactions and also the conformationa l and structural properties of ۲-flou ro-۲-oxo-۱,۳,۲-dioxaph osphorinan es (۱) [its analogues containing S (۲) and Se (۳) atoms], ۲- cholor o-۲-oxo-۱,۳,۲-dioxapho sphorinanes (۴) [its analogues c ontaining S (۵)and Se(۶)atoms] and ۲-bro mo-۲-oxo-۱,۳,۲-dioxaphosphorinane s (۷) [its analogues con taining S (۸ ) and Se (۹ ) atoms] have been in vestigated computation ally using b oth ab init io MO and DFT methods.

کلیدواژه ها:

Dioxaphosphorinanes ، N BO ، Stereo electronic ، Anomeric effects ، DFT ، Conformational a nalysis