Theoretical Study  of 13C NMR Spectra of Dibenzene-Chromium and Its Derivatives

Abstract

Abstract:

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 analyses were performed, and no imaginary frequency was found in the vibrational spectra of these compounds. On these bases, the ¹³C NMR spectra of these compounds were studied by the GIAO method at B3LYP/6-31++G(d,p) level. It was found that the calculated spectra agreed well with the experimental values.

Key words: ¹³C NMR, dibenzene-chromium and its , derivatives, theoretical study, vibrational analysis

CLC Number:

O641.12

SU Yu, LIAO Xian-Wei, LIU Shan, WU Xue-Mei, DENG Jia-Li. Theoretical Study of ¹³C NMR Spectra of Dibenzene-Chromium and Its Derivatives[J]. Chinese Journal of Magnetic Resonance, 2005, 22(4): 375-381.

References

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Theoretical Study of ¹³C NMR Spectra of Dibenzene-Chromium and Its Derivatives

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