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عنوان
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Cooperativity in bifurcated lithium-bonded complexes: A DFT study
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نوع پژوهش
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مقاله چاپشده
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کلیدواژهها
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Bifurcated lithium bond Cooperativity DFT QTAIM MBIE
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چکیده
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Density functional theory calculations at the B3LYP/6-311++G(d,p) level are performed to analyze intermolecular 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 mol1. 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.
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پژوهشگران
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فروغ رضایی (نفر دوم)، م د اسرافیلی (نفر سوم)، محمد سلیمان نژاد (نفر اول)
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