Theoretical study on the lithium bond interaction of furan homologues C4H4Y (Y=O, S) with LiCH3 via DFT and MP2

• 来源期刊: 科学通报(英文版)
• 年，卷（期）: 2008,（9）
• 页码范围: 1315-1323
• 页数: 9页
• 语种: 英文
• DOI: 10.1007/s11434-008-0211-y

摘要

The optimizations geometries and interaction energy corrected by BSSE of the complexes between CaH4Y (Y=O, S) and CH3Li have been calculated at the B3LYP/6-311++G** and MP2/6-311++G** levels. Three complexes were obtained. Abnormally, the calculations showed that all the C10-Li14 bond lengths increased obviously but the blue-shift of C10-Li14 stretching frequency occurred after formed complexes. The calculated binding energy with basis set super-position error (BSSE) and zero-point vibrational energy corrections of complexes Ⅰ-Ⅲ is -45.757, -35.700 and -39.107 kJ.mol-1, respectively. The analyses on the combining interaction with the atom-in-molecules theory (AIM) also showed that a relatively strong lithium bond interaction presented in furan homologues C4H4Y┅LiCH3 systems. Natural bond orbital theory (NBO) analysis has been performed, and the results revealed that the com-plex I is formed with n-σ type lithium bond interaction between C4H4O and LiCH3, complex Ⅱ is formed with TT-s type lithium bond interaction between C4H4O and LiCH3, and complex Ⅲ is formed with TT-s and n-s type lithium bond interactions between C4H4S and LiCH3, respectively.