Theoretical calculation of position-specific carbon isotope fractionation of several organic compounds

刘 琪; 尹 新雅; 刘 耘; 吉田 尚弘

doi:10.14862/geochemproc.64.0_205

Abstracts of Annual Meeting of the Geochemical Society of Japan

DOI https://doi.org/10.14862/geochemproc.64.0_205

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Host: Abstracts of Annual Meeting of the Geochemical Society of Japan

Theoretical calculation of position-specific carbon isotope fractionation of several organic compounds

*Qi Liu, Xinya Yin, Yun Liu, Naohiro Yoshida

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Keywords: isotope, organic compound, position-specific

CONFERENCE PROCEEDINGS FREE ACCESS

Pages 205-

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Abstract

This study provides the position-specific carbon isotope fractionation at equilibrium of several organic compounds obtained by using quantum chemistry methods (e.g., propane, acetic acid, etc.). Our calculation are performed at CCSD/6-311+G(3df,3pd) by using Gaussian 09 program without scaling frequencies.

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