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Featured researches published by Katsuhiko Okano.


Journal of Computational Chemistry | 2002

Stable conformations of 12-crown-O3N and its Li+ complex in aqueous solution

Kenzi Hori; Nobumitsu Dou; Katsuhiko Okano; A. I. Ohgami; Hiroshi Tsukube

Stable conformations of 12‐crown‐O3N and its Li complexes in aqueous solution were investigated. To calculate the free energy differences of conformers of 12‐crown‐O3N and its Li+ complex, our procedure was to make use of two programs, CONFLEX and BOSS. The former generates conformers, and the latter calculates the differences in free energy of solvation between two conformers in aqueous solution. It was confirmed that the present procedure is applicable in solving the question of what is the most stable conformation of 12‐crown‐O3N in aqueous solution. Results of the calculations suggest that the order of stability for conformers in a vacuum is different from that in aqueous solution. It was also confirmed that the coordination geometry of solvent waters to Li+ changes depending on the distance between the cation and the crown ring.


Tetrahedron | 2004

Stable structures of 12-crown-O3N complexes with Li+ or Na+ in aqueous and acetonitrile solutions

Katsuhiko Okano; Hiroshi Tsukube; Kenzi Hori


Archive | 2000

Process for the preparation of benzoxazine derivatives and intermediates therefor

Kouji Sato; Yoshihiro Takayanagi; Katsuhiko Okano; Keiji Nakayama; Akihiro Imura; Mikihiro Itoh; Tsutomu Yagi; Yukinari Kobayashi; Tomoyuki Nagai


Tetrahedron | 2008

Predicting experimental yields as an index to rank synthesis routes : application for Diels-Alder reactions

Kenzi Hori; Makoto Sakamoto; Toru Yamaguchi; Michinori Sumimoto; Katsuhiko Okano; Hidetoshi Yamamoto


Journal of Computer Aided Chemistry | 2005

An Attempt Judging Possibility of Synthesis Routes from the TOSP Program Using DFT Calculations.: Application to Synthesis Routes for Substituted Fran-2,3-dione@@@置換フラン-2,3-ジオンへの適用

Kenzi Hori; Katsuhiko Okano; Kazuaki Yoshimura; Akiko Nishida; Hidetoshi Yamamoto


Archive | 2000

Process for producing benzoxazine derivative and production intermediate thereof

Kouji Sato; Yoshihiro Takayanagi; Katsuhiko Okano; Keiji Nakayama; Akihiro Imura; Mikihiro Itoh; Tsutomu Yagi; Yukinari Kobayashi; Tomoyuki Nagai


Journal of Computer Aided Chemistry | 2004

A System Fusing Computational and Information Chemistry for Developing New Synthesis Routes of Compounds

Kenzi Hori; Toru Yamaguchi; Katsuhiko Okano


Tetrahedron | 2005

Amine side arm effect on the ion selectivity of 12-crown-O3N derivatives with an amine arm in aqueous and acetonitrile solutions

Katsuhiko Okano; Hiroshi Tsukube; Kenzi Hori


Journal of Computer Aided Chemistry | 2005

A chemi-informatic study to infer experimental yields of SNAr reactions using theoretically calculated energies related to the reaction mechanism.

Katsuhiko Okano; Kouji Satoh; Hideo Takahasi; Kenzi Hori


Archive | 2008

Process for producing intermediate for benzoxazine derivative

Kouji Sato; Yoshihiro Takayanagi; Katsuhiko Okano; Keiji Nakayama; Akihiro Imura; Mikihiro Itoh; Tsutomu Yagi; Yukinari Kobayashi; Tomoyuki Nagai

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