スギモリ キミカズ
  杉森 公一
   所属   高等教育推進センター
   職種   教授
言語種別 英語
発行・発表の年月 2022/03/28
形態種別 学術論文
査読 査読あり
標題 Theoretical Study of Complex Aspirin and Hydroxypropyl-β-cyclodextrin in Solvent Phase
執筆形態 共著
掲載誌名 Journal of Physics: Conference Series
掲載区分国外
出版社・発行元 IOP Publishing Ltd
巻・号・頁 2207,pp.012022
総ページ数 6
著者・共著者 H Jayyinunnisya, L S Solihat, K Sugimori, K Kawaguchi, H Nagao
概要 We estimate the configuration of complex ASA/HPCD in the gas phase by using PM3 and B3LYP methods. Some physical properties in the gas phase, such as complexation energy, deformation energy, dipole moment, etc., are calculated by using PM3 and B3LYP methods. We investigate the dependence of physical properties such as complexation energy, etc., on solvation by using PM3 and B3LYP methods with the PCM method. Complex ASA/HPCD becomes more stable than the dissociation state. The present results suggest that the effect of solvent can be increasing the energy complexation, LUMO energy, HOMO energy, HOMO-LUMO gap energy, electronic potential, and chemical hardness, whereas the electrophilicity decrease.
DOI 10.1088/1742-6596/2207/1/012022