ab initio study of the size dependence of the melting point for cycloalkanes “CnH2n”
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- Imamura Yugo
- Mito first high school
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- Yamaguchi Satoru
- Mito first high school
Bibliographic Information
- Other Title
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- ab initio法を用いたシクロアルカンの融点のサイズ依存性に関する研究
Abstract
Cycloalkanes “CnH2n” composed of hydrocarbon and having one or more rings of carbon atoms in their structure are typical organic cyclic compounds. The physical properties of cycloalkane are similar to those of alkane, but the melting point (m.p.) of cycloalkane having one ring, representative physical property, is found to strongly on the number of carbon atoms; the m.p. increases as the cycloalkane-size increases and has local minima at n = 5, 7, 9, 11 and 13. According to our latest study, semi-empirical MO calculation was used to calculate the stable structure of cycloalkane, it was revealed to relate strongly the m.p. of cycloalkanes with their molecular symmetry. In the present study, the size dependence of the m.p. of cycloalkanes was discussed in terms of comparison with the specific heat obtained from ab initio calculation. We found that the size dependence of the m.p. of cycloalkanes was caused by their structures mainly and by their specific heat slightly.
Journal
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- Proceedings of the Symposium on Chemoinformatics
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Proceedings of the Symposium on Chemoinformatics 2013 (0), P9-P9, 2013
Division of Chemical Information and Computer Sciences The Chemical Society of Japan
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Details 詳細情報について
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- CRID
- 1390001205737589632
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- NII Article ID
- 130004730439
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- Text Lang
- ja
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- Data Source
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- JaLC
- CiNii Articles
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- Abstract License Flag
- Disallowed