@article{oai:gifu-pu.repo.nii.ac.jp:00008358,
 author = {窪田, 種一 and 加納, 健司 and 宇野, 文二 and クボダ, タネカズ and カノウ, ケンジ and ウノ, ブンジ and KUBOTA, TANEKAZU and KANO, KENJI and UNO, BUNJI},
 journal = {岐阜藥科大學紀要, The annual proceedings of Gifu College of Pharmacy},
 month = {Jun},
 note = {P(論文), 非水系の酸化及び還元ポーラログラムの第1及び第2波の物理的意味を分子軌道法と熱力学的考察により明瞭にした。この取り扱いを光励起状態に拡張することにより励起状態の酸化, 還元電位を評価した。この結果と電子スペクトル理論を結び付けることにより, 酸化-還元電位と電子スペクトルの関係を数式化した。またこの表式を拡張することにより, 電子スペクトルに対する置換基効果を置換基定数で記述することに初めて成功した。そしてこれらの理論的考察は実験的に証明された。一方, QSARの基礎研究も展開し, pK_aと分配定数を同時を求める方法, 重回帰分析の偶然相関を除くのに主成分分析を用いる方法, 及び立体効果や薬物一受容体相互作用能を記述する新しいパラメータを設定した。最後に内部フロー型電解ESR装置を製作し, 不安定ラジカルの分子間相互作用やコンフォメーションの研究に応用した。, In this review article we have newly given the physical meaning of oxidation-reduction potentials for both the first and second waves and at both the ground and excited states using the Born-Haber-type thermodynamic energy cycle and SCFMO calculation. Combining the above treatments with the theory of electronic spectra we have derived the general equations for describing the mutual relation between oxidation-reduction potentials and electronic spectra. These kinds of equations have led to the other formulas, by which we have first succeeded in describing the substituent effect on electronic spectra by means of substituent constants. The equations mentioned above were carefully checked by various kinds of experiments. Secondly we have extended our work to the basic study of QSAR. New methods were presented for evaluating partition coefficient and pK_a simultaneously. To reduce the chance correlation among descriptors in the multiple regression analysis (MRA) the usefulness of the combination of principal component analysis and MRA was verified. Also, we have discussed new descriptors scaled for steric effect and drug-receptor interaction on the ground of molecular electronic states. Finally we have reported the new flow type in situ electrolysis cell for recording ESR and cyclic voltammograms of unstable free radicals at various temperature. ESR spectra thus obtained were applied for interpreting the molecular conformations and molecular interactions of free radicals.},
 pages = {1--21},
 title = {<総説>薬物関連化合物の分子物性についての研究},
 volume = {38},
 year = {1989}
}