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)
MSC2000:
李志锋, 朱元成, 左国防, 唐慧安, 李红玉. 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[J]. 物理化学学报, 2010, 26(02): 429-435.
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 Phys. -Chim. Sin., 2010, 26(02): 429-435.