Improved CNDO/S Calculation of Electronic Spectra of Organic Compounds. I. New CNDO/S Calculation by Using an Improved Method of One-Center Electron Repulsion Integral
スポンサーリンク
概要
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The NM-γ CNDO/S program previously developed by our group was modified by the introduction of a new one-center electron repulsion integral γ^<new>_<AA> approximation, namely, the γ^<new>_<AA> -CNDO/S method. The value of this γ^<new>_<AA> was evaluated according to the product values of the coefficient C with the γ_<AA> value proposed in our previous paper. This method using a new γ_<AA> was also found to improve the two-center electron repulsion integral γ_<AB> value with respect to the chemical softness proposed by Nishimoto and co-workers, together with the difference between HOMO and LUMO orbital energies. The results calculated by the present improved γ^<new>_<AA> -CNDO/S method demonstrated that not only the calculated absorption maxima wavelengths and ionization potentials, but also the order and the assignment of orbitals coincided very well with those based on the results of experiments investigating a variety of polyenes, cyanynes, and polycyclic aromatic hydrocarbons.
- 公益社団法人日本薬学会の論文
- 2006-05-01
著者
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Hata Toshiyuki
Fac. Of Pharmacy And Pharmaceutical Sciences Fukuyama Univ.
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Hata Toshiyuki
Faculty Of Pharmacy And Pharmaceutical Sciences Fukuyama University
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SHIBUYA Hirotaka
Faculty of Pharmacy and Parmaceutical Sciences, Fukuyama University
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Shibuya Hirotaka
Faculty Of Pharmaceutical Sciences Fukuyama University
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ONO Yukio
Faculty of Pharmacy and Pharmaceutical Sciences, Fukuyama University
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Ono Yukio
Fac. Of Pharmacy And Pharmaceutical Sciences Fukuyama Univ.
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Ono Yukio
Faculty Of Pharmacy And Pharmaceutical Sciences Fukuyama University
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Shibuya Hirotaka
Fac. Of Pharmacy And Pharmaceutical Sciences Fukuyama Univ.
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MURAKAMI Takahiro
Data Development Section, SYSTEM YOSHII Co. Ltd.
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Murakami Takahiro
Data Development Section System Yoshii Co. Ltd.
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Ono Yukio
Faculty of Pharmaceutical Sciences, Kyushu University
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