Analysis of Isomerization of Glyceryl Monopentadecanoates by Means of Semi-empirical Molecular Orbital Calculation.
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- NISHIDA Yuichi
- Beauty-Care Research Laboratories, LION Corporation
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- TAKAHASHI Toshio
- Advanced Materials Research Center, LION Corporation
Bibliographic Information
- Other Title
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- 半経験的分子軌道法によるグリセリルモノペンタデカノエートの異性化の解析
- ハン ケイケンテキ ブンシ キドウホウ ニヨル グリセリルモノペンタデカノエー
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Abstract
It is found that isomerization of glyceryl monopentadecanoate occures in ethanol without catalyst. The isomerization has been assessed by using various semi-empirical orbital calculations (i.e., CNDO/2, INDO, MINDO/3, MNDO, AM1 and PM3). Among these calculation methods, those based on the Neglect of Diatomic Differential Overlap (NDDO) approximations have been compared with the experimental results. As a result, the calculated values of the equilibrium composition of 1-monoglyceride and 2-monoglyceride by PM3 are in good agreement with the experimental values in the ethanol solutions.
Journal
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- Journal of Japan Oil Chemists' Society
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Journal of Japan Oil Chemists' Society 45 (2), 187-190, 1996
Japan Oil Chemists' Society
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Keywords
Details 詳細情報について
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- CRID
- 1390282679070083968
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- NII Article ID
- 10002268607
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- NII Book ID
- AN10512582
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- ISSN
- 18841996
- 13418327
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- NDL BIB ID
- 3954779
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- Text Lang
- ja
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed