مشخصات پژوهش

صفحه نخست /Tetrel bond cooperativity in ...
عنوان Tetrel bond cooperativity in open-chain (CH3CN)nand (CH3NC)nclusters (n = 2–7): An ab initio study
نوع پژوهش مقاله چاپ‌شده
کلیدواژه‌ها Tetrel bond; Cooperativity
چکیده tIn this work, ab initio calculations are performed to characterize cooperative effects between tetrel bondinteractions in linear (CH3CN)2–7and (CH3NC)2–7clusters. It is found that increasing the size of the clustersbrings about an important reduction in the tetrel bond distances, with the effect being most significant inthe central units. To shed more light on the cooperative phenomenon, molecular electrostatic potentialand electron density analyses are performed. According to interaction energy decomposition analysis,cooperative effects enhance the covalency of C· · ·N and C· · ·C interactions
پژوهشگران محمد سلیمان نژاد (نفر سوم)، نفیسه محمدی راد (نفر دوم)، م د اسرافیلی (نفر اول)