%0 Journal Article
%T Theoretical study on the lithium bond interaction of furan homologues C4H4Y (Y=O, S) with LiCH3 via DFT and MP2<br>
%A YUAN Kun
%A LV LingLing
%A LIU YanZhi
%A <br>
%J 科学通报(英文版)
%D 2008
%I 
%X The optimizations geometries and interaction energy corrected by BSSE of the complexes between C4H4Y (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 complex I is formed with n-σ type lithium bond interaction between C4H4O and LiCH3, complex II is formed with π-s type lithium bond interaction between C4H4O and LiCH3, and complex III is formed with π-s and n-s type lithium bond interactions between C4H4S and LiCH3, respectively. Support by the Natural Science Education Foundation of Gansu Province (Grant NO. 07-08-12)
%K C4H4Y---LiCH3 lithium bond complexes
%K theoretical calculations
%K NBO
%K AIM<br>
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=01BA20E8BA813E1908F3698710BBFEFEE816345F465FEBA5&cid=96E6E851B5104576C2DD9FC1FBCB69EF&jid=DD6615BC9D2CFCE0B6F945E8D5314523&aid=B527C23133F2A2B6CC9FC79BCCCC9CC1&yid=67289AFF6305E306&vid=8E6AB9C3EBAAE921&iid=9CF7A0430CBB2DFD&sid=29AE54A8F28A81D3&eid=9F0564033BABD14F&journal_id=1001-6538&journal_name=科学通报(英文版)&referenced_num=0&reference_num=40