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

[1] Gao Zi-wei(高子伟). Preparation of Tltanocene of Substituted Salicylic Complexes In Aqucous Medium and Substituent Effects and Influences of Acidity(水相法合成水杨酸类二茂钛衍生物与取代基效应及酸度影响的研究)[J]. Acta Chimica Sinica(化学学报), 2000，58(3): 343-346.

[2] Tan Xiao-jian(谭小键)，Wang Hai-qin(王海顷)，Jiang Hua-liang(蒋华良), et al. Structure Assignment of 8α-OH Phlegmariurine B - A Combined NMR and Density Functional Theory Investigation(8α-OH马尾杉碱B的结构鉴定-NMR谱分析及密度泛函理论研究)[J]. Acta Chimica Sinica(化学学报), 2000，58(11): 1 386-1 392.

[3] Wen Song-nian(文松年). Study on ¹³C NMR Chemical Shift Model of Pyridine Derivatives(吡啶衍生物¹³C NMR化学位移模型研究)[J]. Journal of Wuhan Institute of Chemical Technology(武汉化工学院学报), 1999，21(2): 33-36.

[4] Spiesecke H，Schneider W G. Substituent Effects on the ¹³C and ¹H Chemical Shift in Monosubstited Benzenes[J]. J Chem Phys， 1961，35(2): 731-736.

[5] Li Yuan(李媛)，Du Cai-yun(杜彩云)，Jin Sheng(金声), et al. Synthesis，Structure and Spectra Properties of 1，5 - Benzothiazepines-α-phenyl-β- lactams(1，5-苯并硫杂氮-α-苯基-β内酰胺的合成、结构及谱学性质)[J]. Chemical Journal of Chinese Universities(高等学校化学学报)，1999，20（9）: 1 409-1 410.

[6] Hehre W J，Radom L，Schleyer P V R，et al. Ab Initio Molecular Orbital Theory[M]. New York: John Wiley & Sons Inc，1986. 227.

[7] Ding De-quan(丁德泉)，Yang Jun-shan(杨峻山). Analytical Chemistry Handbook(the seventh volume): Nuclear Magnetic Resonance Analysis(分析化学手册(第七分册)): The Second Edition(核磁共振波谱分析(第二版))[M]. Beijing(北京)：Chemistry Industry Press(化学工业出版社), 1999. 647.

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

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