Theatrical study of the effects of some electron withdrawing groups on intramolecular hydrogen bonding in a phosphorus ylide of pyrrole
کد مقاله : 1113-PHYSCHEM20
آمنه دیالی *، 1مهدی شهرکی، 2سیدمصطفی حبیبی خراسانی
1استادیار/دانشگاه سیستان و بلوجستان
2دانشگاه سیستان و بلوجستان
چکیده مقاله:
he ylide compounds are often hard to assign by experimental techniques, particularly with intramolecular hydrogen bonding (IHB) system. In the present study, theoretical calculations were carried out for the z-isomer (2-substituted pyrrole stable Phosphorus ylide) and similar molecules with ten electron withdrawing groups(EWGs) from weak to strong for positions of the α and β pyrrole rings. Topological parameters at the bond critical point (BCP) of IHB from Bader’s atoms in molecules (AIM) theory and Winhold’s natural bond orbital (NBO) calculations were analyzed at the B3LYP/6-311++g** level in details. The loss of charge of the hydrogen atom and gain of charge of oxygen and nitrogen atoms in IHB (N–H6…O) was concluded by details of AIM and NBO analysis
کلیدواژه ها:
Electron Withdrawing groups, Phosphorus ylide, Intramolecular Hydrogen bonding, AIM, NBO
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است