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

doi:10.1021/om200203n

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	3113-3118
Number of pages	6
Journal	Organometallics
Volume	30
Issue number	11
DOIs	https://doi.org/10.1021/om200203n
Publication status	Published - 17 May 2011
Externally published	Yes

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

abstract = "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.",

author = "Shaoguang Li and Yang, {Xiao Juan} and Yanyan Liu and Yanxia Zhao and Li, {Qian Shu} and Yaoming Xie and Schaefer, {Henry F.} and Biao Wu",

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T1 - Binuclear alkaline earth metal compounds (Be, Mg, Ca, Sr, Ba) with α-diimine ligands

T2 - A computational study

AU - Li, Shaoguang

AU - Yang, Xiao Juan

AU - Liu, Yanyan

AU - Zhao, Yanxia

AU - Li, Qian Shu

AU - Xie, Yaoming

AU - Schaefer, Henry F.

AU - Wu, Biao

PY - 2011/5/17

Y1 - 2011/5/17

N2 - 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.

AB - 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.

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JO - Organometallics

JF - Organometallics

IS - 11

ER -

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

Abstract

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