Calculation of the Carbon-13 NMR Chemical Shifts of Linear and Branched Paraffins and Saturated Cyclic Hydrocarbons

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概要

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• The carbon-13 NMR chemical shifts of linear and branched paraffins have been calculated by means of Pople's theory, particularly using the averaged excitation energy method. The calculation was carried out based on the CNDO/2 molecular orbital method. The values calculated by means of the averaged excitation energy method deviate extremely from the experimental ones; therefore, the energies most suitable for giving good agreement are investigated and determined for linear and branched paraffins. The suitable energies are expressed by an empirical formula, correlated to the molecular structure. The results obtained may be briefly expressed by;<BR>& ΔE= 11.30×1.015^a×0.958^b×1.010^c×S<BR>& S=1.011^d×1.009^e×1.029^f×1.009^g×1.030^h×1.031^i<BR>(see Results and Discussion for the notations used).<BR>This empirical averaged excitation energy expression is applied to cyclic hydrocarbons, such as cyclohexane, methylcyclohexane, and dimethylcyclohexane. Further, the γ-effect is estimated on the basis of these results.

• 公益社団法人 日本化学会の論文

著者

• Ando Isao

  Department Of Chemistry And Materials Science Tokyo Institute Of Technology

• Chujo Riichiro

  Department Of Material Engineering The Nishi - Tokyo - University

• KONDO Masahiro

  Department of Basic Veterinary Sciences, The United Graduate School of Veterinary Sciences, Gifu University

• Nishioka Atsuo

  Department of Polymer Chemistry, Faculty of Engineering, Tokyo Institute of Technology

• Takaishi Kitsuma

  Department of Polymer Chemistry, Tokyo Institute of Technology

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