物理化学学报 >> 2010, Vol. 26 >> Issue (02): 429-435.doi: 10.3866/PKU.WHXB20100110

量子化学及计算化学 上一篇    下一篇

反常蓝移单电子锂键Y…Li—CH3[Y=CH3, CH2CH3, CH(CH3)2, C(CH3)3]体系的结构与性质

李志锋, 朱元成, 左国防, 唐慧安, 李红玉   

  1. 天水师范学院生命科学与化学学院化学系, 甘肃 天水 741001
  • 收稿日期:2009-08-11 修回日期:2009-09-14 发布日期:2010-01-26
  • 通讯作者: 李志锋 E-mail:zflitsnu@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

LI Zhi-Feng, ZHU Yuan-Cheng, ZUO Guo-Fang, TANG Hui-An, LI Hong-Yu   

  1. Department of Chemistry, College of Life Science and Chemistry, Tianshui Normal University, Tianshui 741001, Gansu Province, P. R. China
  • Received:2009-08-11 Revised:2009-09-14 Published:2010-01-26
  • Contact: LI Zhi-Feng E-mail:zflitsnu@163.com

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摘要：

在密度泛函理论B3LYP/6-311++G(d,p)及MP2/6-311++G(d,p)水平上研究了单电子锂键复合物Y…Li—CH3[Y=CH3, CH2CH3, CH(CH3)2, C(CH3)3]的结构与性质. 结果表明, 三种单电子锂键复合物H3CH2C…Li—CH3(II), (H3C)2HC…Li—CH3(III)和(H3C)3C…Li—CH3(IV)单电子锂键强度依II(-26.7 kJ·mol-1)

关键词: 单电子锂键, 单电子氢键, 单电子卤键, NBO, AIM

Abstract:

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)

Key words: Single-electron lithiumbond, Single-electron hydrogen bond, Single-electron halogen bond, NBO, AIM