Issue 7, 2013
From the journal:

New Journal of Chemistry

Influence of the CH/π hydrogen bond on the enhancement of circular dichroism (CD) amplitude of 5,7-diene steroids: ergosterol, lumisterol, pirocarciferol, isopirocarciferol and structurally related cyclohexadienes†

Osamu Takahashi,*a   Yuji Kohnob  and  Motohiro Nishio*c  

* Corresponding authors

a Department of Chemistry, Graduate School of Science, Hiroshima University, Kagamiyama, Higashi Hiroshima, Japan
E-mail: shu@hiroshima-u.ac.jp
Fax: +81-82-424-0727
Tel: +81-82-424-7497

b Department of Chemical and Energy Engineering, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama, Japan

c The CHPI Institute, 705-6-338 Minamioya, Machida-shi, Tokyo, Japan
E-mail: dionisio@tim.hi-ho.ne.jp

Abstract

Rotational strengths were calculated, by the TD-DFT (time-dependent density functional theory) method, for a series of 5,7-diene steroids, ergosterol, lumisterol, pirocarciferol, isopirocarciferol, as well as structurally related compounds such as 2,4-cholestadiene and levopimaric acid. The results were discussed in the context of the CH/π hydrogen bond; we suggest that the CH/π hydrogen bond plays an important role in the enhancement of CD amplitude of cisoid dienes.

Graphical abstract: Influence of the CH/π hydrogen bond on the enhancement of circular dichroism (CD) amplitude of 5,7-diene steroids: ergosterol, lumisterol, pirocarciferol, isopirocarciferol and structurally related cyclohexadienes

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Article information

DOI
https://doi.org/10.1039/C3NJ41148F
Article type
Paper
Submitted
17 Dec 2012
Accepted
10 Apr 2013
First published
11 Apr 2013

New J. Chem., 2013,37, 2082-2086

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Influence of the CH/π hydrogen bond on the enhancement of circular dichroism (CD) amplitude of 5,7-diene steroids: ergosterol, lumisterol, pirocarciferol, isopirocarciferol and structurally related cyclohexadienes

O. Takahashi, Y. Kohno and M. Nishio, New J. Chem., 2013, 37, 2082 DOI: 10.1039/C3NJ41148F

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