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Citation: LI Zhi-Feng, ZHU Yuan-Cheng, ZUO Guo-Fang, TANG Hui-An, LI Hong-Yu. Structures and Characteristics of the Abnormally Blue-Shifted Single-Electron LithiumBond Complexes Y…Li—CH₃[Y=CH₃, CH₂CH₃, CH(CH₃)₂, C(CH₃)₃] System[J]. Acta Physico-Chimica Sinica, ;2010, 26(02): 429-435. doi: 10.3866/PKU.WHXB20100110 shu

Structures and Characteristics of the Abnormally Blue-Shifted Single-Electron LithiumBond Complexes Y…Li—CH₃[Y=CH₃, CH₂CH₃, CH(CH₃)₂, C(CH₃)₃] System

1.
Department of Chemistry, College of Life Science and Chemistry, Tianshui Normal University, Tianshui 741001, Gansu Province, P. R. China

Received Date: 11 August 2009
Available Online: 18 November 2009

Single-electron lithium bond complexes CH3…Li—CH3(I), H3CH2C…Li—CH3(II), (H3C)2HC…Li—CH3 (III), and (H3C)3C…Li—CH3(IV) were investigated at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels of density functional theory. Results showed that the single-electron lithium bond strength of the complexes H3CH2C…Li—CH3(II), (H3C)2HC…Li—CH3(III), and (H3C)3C…Li—CH3(IV) increased in the following order: II (-26.7 kJ·mol-1)<III(-30.2 kJ·mol-1)<IV(-32.8 kJ·mol-1). By comparison to the monomer Li—CH3, the vibrational frequencies of Li—CH3 in complexes II, III, and IV were abnormally blue-shifted by 15.1, 18.9, and 20.5 cm-1, respectively. The Li—CH3 bond was also elongated. The number of CH3 in electron donors was more, the single-electron interactions were stronger. As the H atom in the electron acceptor LiH was replaced with CH3, the interaction strength weakened. Additionally, we studied the characteristics of these complexes by nature bond orbital (NBO) and atom in molecules (AIM) methods.
- Single-electron lithiumbond,
- Single-electron hydrogen bond,
- Single-electron halogen bond,
- NBO,
- AIM
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沈阳化工大学材料科学与工程学院沈阳 110142

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Structures and Characteristics of the Abnormally Blue-Shifted Single-Electron LithiumBond Complexes Y…Li—CH3[Y=CH3, CH2CH3, CH(CH3)2, C(CH3)3] System

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通讯作者: 陈斌, bchen63@163.com

Structures and Characteristics of the Abnormally Blue-Shifted Single-Electron LithiumBond Complexes Y…Li—CH₃[Y=CH₃, CH₂CH₃, CH(CH₃)₂, C(CH₃)₃] System