مشخصات پژوهش

عنوان	A theoretical evidence for cooperative enhancement in aerogen-bonding interactions: Open-chain clusters of KrOF2 and XeOF2
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	noncovalent interaction; aerogen bond; electrostatic potential; cluster; cooperativity.
چکیده	The cooperativity of aerogen-bonding interactions is studied in open-chain (KrOF2)n=2-6 and (XeOF2)n=2-6 clusters. The formation mechanism and bonding properties of these clusters are investigated by means of molecular electrostatic potentials, natural bond orbital and noncovalent interaction index analyses. The small variation of average interaction energy from the pentamer to hexamer cluster reveals that cooperativity effects are almost completely saturated in the larger clusters. The cooperative effects in the clusters also make an increase in the average 83Kr or 129Xe chemical shielding isotropies and total spin-spin coupling constants across the aerogen-bonding.
پژوهشگران	اسماعیل وصالی (نفر دوم)، مهدی اسرافیلی دیزجی (نفر اول)