エタノールアミンとそのダイマーの水和構造に関する理論的研究

寺前 裕之; 丸尾 容子

doi:10.11545/ciqs.2014.0_P01

37th Symposium on Chemical Information and Computer Sciences, Toyohashi

DOI https://doi.org/10.11545/ciqs.2014.0_P01

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

Theoretical study on the hydration structures of ethanolamine and its dimer

*Hiroyuki Teramae, Yasuko Maruo Y.

Author information

Keywords: Hamiltonian algorithm, Hydrogen bond network, Search method of hydration structures

CONFERENCE PROCEEDINGS FREE ACCESS

Pages P01

Details

Abstract

Ethanolamines are known to absorb the carbon dioxide and attracted much attention in these years. Ethanolamines have several conformers within their backbone structures. We have performed the geometry optimizations of the methanol amine and four water molecules and found many structures that are suitable for the proton transfers.

Corresponding author

Register with J-STAGE for free!