%0 Journal Article
%T Theoretical Study  of 13C NMR Spectra of Dibenzene-Chromium and Its Derivatives<br>二苯铬及其衍生物的核磁共振碳谱的理论研究
%A SU Yu
%A LIAO Xian-wei
%A LIU Shan
%A WU Xue-mei
%A DENG Jia-li
%A <br>苏宇
%A 廖显威
%A 刘珊
%A 吴雪梅
%A 邓嘉莉
%J 波谱学杂志
%D 2005
%I 
%X In this paper,the configurations of dibenzene-chromium and its derivatives were optimized by the ab initio method at B3LYP/6-31G(d,p) level.Vibrational analy-ses were performed,and no imaginary frequency was found in the vibrational spectra of these compounds.On these bases,the13C NMR spectra of these compounds were stud-ied by the GIAO method at B3LYP/6-31++G(d,p) level.It was found that the calcu-lated spectra agreed well with the experimental values.
%K ^13C NMR
%K dibenzene-chromium and its derivatives
%K theoretical study
%K vibrational analysis<br>核磁共振碳谱
%K 二苯铬及其衍生物
%K 理论研究
%K 振动分析
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=1A3C8C6E452BD1AF5A6B6B99BA3989C9&aid=1589E6C2AD9D0165&yid=2DD7160C83D0ACED&vid=BC12EA701C895178&iid=E158A972A605785F&sid=315A3D008C6ECFC8&eid=B9B90065CF5CD7F0&journal_id=1000-4556&journal_name=波谱学杂志&referenced_num=0&reference_num=7