Improved CNDO/S Calculation of E1ectronic Spectra of Organic Compounds.I. New CNDO/S Calculation by Using an Improved Method of One-Center Electron Repulsion Integral

• Hata Toshiyuki

  Faculty of Pharmacy and Pharmaceutical Sciences, Fukuyama University

• Murakami Takahiro

  Data Development Section, System Yoshii Co. Ltd.

• Shibuya Hirotaka

  Faculty of Pharmacy and Pharmaceutical Sciences, Fukuyama University

• Ono Yukio

  Faculty of Pharmacy and Pharmaceutical Sciences, Fukuyama University

書誌事項

タイトル別名

• 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

抄録

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_AA^new approximation, namely, the γ_AA^new-CNDO/S method. The value of this γ_AA^new 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_AA^new-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.

収録刊行物

• ＣＨＥＭＩＣＡＬ　＆　ＰＨＡＲＭＡＣＥＵＴＩＣＡＬ　ＢＵＬＬＥＴＩＮ

  ＣＨＥＭＩＣＡＬ　＆　ＰＨＡＲＭＡＣＥＵＴＩＣＡＬ　ＢＵＬＬＥＴＩＮ 54 (5), 646-652, 2006

  公益社団法人 日本薬学会

キーワード

• CNDO/S
• electronic spectrum
• ionization potential
• one-center electron repulsion integral

詳細情報

• CRID: 1390001204168295936
• NII論文ID: 110004836345
• NII書誌ID: AA00602100
• DOI: 10.1248/cpb.54.646
• ISSN: 13475223
• ISSN: 00092363
• NDL書誌ID: 7892863
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I7892863
• Web Site: http://www.jstage.jst.go.jp/article/cpb/54/5/54_5_646/_pdf
• 本文言語コード: en
• データソース種別:
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  • NDL
  • Crossref
  • CiNii Articles
• 抄録ライセンスフラグ: 使用不可