مشخصات پژوهش

عنوان	Cooperativity in bifurcated lithium-bonded complexes: A DFT study
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	Bifurcated lithium bond, Cooperativity, DFT,QTAIM, MBIE
چکیده	Density functional theory calculations at the B3LYP/6-311++G(d,p) level are performed to analyze inter- molecular interactions in complexes connected via bifurcated lithium bonds. Linear (LiN(CHO) 2 ) 2–7 clusters are chosen as a model system in the present study. Stabilization energies for these clusters are in the range of -42.59 to -334.05 kcal mol -1 . Cooperativity effects based on energy and dipole moment are computed for these clusters. The contraction of Li...O binding distances along with an increase in the magnitude of stabilization energies with the cluster size can be regarded as a signature of cooperative effects in these systems.
پژوهشگران	مهدی اسرافیلی دیزجی (نفر سوم)، فروغ رضایی (نفر دوم)، محمد سلیمان نژاد (نفر اول)