02 خرداد 1403
مهدي اسرافيلي ديزجي

مهدی اسرافیلی دیزجی

مرتبه علمی: استاد
نشانی:
تحصیلات: دکترای تخصصی / شیمی فیزیک-شیمی کوانتمی
تلفن:
دانشکده: دانشکده علوم پایه

مشخصات پژوهش

عنوان
Unusual cooperativity effects between halogen bond and donor-acceptor interactions: The role of orbital interaction
نوع پژوهش مقاله چاپ شده
کلیدواژه‌ها
cooperativity; charge-transfer; electrostatic potential; NBO; ab initio
سال
2017
مجله Chemical Physics Letters
شناسه DOI
پژوهشگران مهدی اسرافیلی دیزجی ، پریسا موسویان

چکیده

Cooperative effects between halogen and donor-acceptor interactions are studied in C5H5B•••NCX•••NCY complexes, where X=F, Cl, Br, I and Y=H, CN, OH, Li. The B•••N binding distances are found to be longer than those in C5H5B•••NCX dimers, which means that the formation of the X•••N interaction weakens the B•••N bonds. This abnormal cooperativity effect is further investigated by means of molecular electrostatic potential, electron density and natural bond orbital analyses. It is found that the back-bonding π→π* orbital interaction between C5H5B and NCX moieties is responsible for the unusual cooperativity of B•••N and X•••N interactions.