Binuclear Alkaline Earth Metal Compounds (Be, Mg, Ca, Sr, Ba) with 伪-Diimine Ligands: A Computational Study

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• 作者：Shaoguang Li ; Xiao-Juan Yang ; Yanyan Liu ; Yanxia Zhao ; Qian-Shu Li ; Yaoming Xie ; Henry F. Schaefer ; Biao Wu
• 刊名：Organometallics
• 出版年：2011
• 出版时间：June 13, 2011
• 年：2011
• 卷：30
• 期：11
• 页码：3113-3118
• 全文大小：795K
• 年卷期：v.30,no.11(June 13, 2011)
• ISSN：1520-6041

文摘

A series of dinuclear alkaline earth metal (Ae) structures Na₂[(CHNH)₂Ae鈥揂e(CHNH)₂] (1鈥?b>5) and (CHNH)₂Ae鈥揂e(CHNH)₂ (6鈥?b>10) containing Ae鈥揂e bonds were optimized using density functional theory (DFT) and hybrid Hatree-Fock/DFT methods. The geometric and NBO analyses indicate that there are covalent Ae鈥揂e bonds in these 伪-diimine-stabilized structures, which have been further investigated by NBO second-order interaction and bond dissociation energetic examinations.