Theoretical Study of 13C NMR Spectra of Dibenzene-Chromium and Its Derivatives
二苯铬及其衍生物的核磁共振碳谱的理论研究

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.