Binuclear alkaline earth metal compounds (Be, Mg, Ca, Sr, Ba) with α-diimine ligands: A computational study

Shaoguang Li, Xiao Juan Yang*, Yanyan Liu, Yanxia Zhao, Qian Shu Li, Yaoming Xie, Henry F. Schaefer, Biao Wu

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

18 引用 (Scopus)

摘要

A series of dinuclear alkaline earth metal (Ae) structures Na2- [(CHNH)2Ae-Ae(CHNH)2] (1-5) and (CHNH)2Ae- Ae(CHNH)2 (6-10) containing Ae-Ae 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-Ae bonds in these α-diimine-stabilized structures, which have been further investigated by NBO second-order interaction and bond dissociation energetic examinations.

源语言英语
页(从-至)3113-3118
页数6
期刊Organometallics
30
11
DOI
出版状态已出版 - 17 5月 2011
已对外发布

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