NMR spectra of organogermanium compounds. IX. NMR spectra and molecular mechanics calculations of 1-t-butylgermacyclohexanes.

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概要

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• A variety of <I>t</I>-butylgermacyclohexanes was prepared and their <SUP>13</SUP>C and <SUP>73</SUP>Ge (when possible) NMR spectra were determined. It was estimated that the conformational energy of a <I>t</I>-butyl group bonded to germanium is about 1.3 kcal mol<SUP>−1</SUP> by NMR data though the molecular mechanics calculations gave variable results depending on the parameter for germanium used; 0.33 kcal mol<SUP>−1</SUP> by Allinger's parameter while 1.23 kcal mol<SUP>−1</SUP> by Ouellette's parameter. The origin of this discrepancy was discussed. The molecular orbital calculations (MNDO) gave an intermediate value (0.60 kcal mol<SUP>−1</SUP>).

• 公益社団法人 日本化学会の論文

著者

• Yoshimura Shin

  Department of Chemistry, The College of Arts and Sciences, The University of Tokyo

• Yoshimura Shin

  Department Of Chemistry The College Of Arts And Sciences The University Of Tokyo

• Takeuchi Yoshito

  Department Of Applied Chemistry Nagoya Institute Of Technology

• Tanaka Katsumi

  Department Of Chemistry Faculty Of Science Kanagawa University

• Harazono Toshie

  Department of Chemistry, The College of Arts and Sciences, The University of Tokyo

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