Molecular orbital studies on the CH3CN-BH3, HCN-BH3, CH3NC-BH3 and HNC-BH3 complexes.

• 梅山 秀明

• 野本 智子

抄録

Molecular orbital studies on the binding forces of CH₃CN-BH₃, HCN-BH₃, CH₃NC-BH₃ and HNC-BH₃ complexes were carried out in comparison with other borane compounds. For the CH₃CN-BH₃ and HCN-BH₃ complexes, the electrostatic energy contributes dominantly, while the charge transfer energy and polarization energy are also significant. For the CH₃NC-BH₃ and HNC-BH₃ complexes, on the other hand, the polarization energy, the charge transfer energy and the electrostatic energy contribute comparably. The bonding of BH₃ with nitriles and isonitriles is end-on rather than side-on, since electrostatic interaction is most favored when the electron-deficient B of BH₃ with nitriles and isonitriles is end-on rather than side-on, since electrostatic interaction is most favored when the electron-deficient B of BH₃ approaches the N (or C) end of RCN (or RNC) along an extension of the CN (or NC) axis.

収録刊行物

• ＣＨＥＭＩＣＡＬ　＆　ＰＨＡＲＭＡＣＥＵＴＩＣＡＬ　ＢＵＬＬＥＴＩＮ

  ＣＨＥＭＩＣＡＬ　＆　ＰＨＡＲＭＡＣＥＵＴＩＣＡＬ　ＢＵＬＬＥＴＩＮ 28 (8), 2279-2285, 1980

  公益社団法人 日本薬学会

キーワード

• energy decomposition

詳細情報

• CRID: 1390001204166023040
• NII論文ID: 110003624023
• NII書誌ID: AA00602100
• DOI: 10.1248/cpb.28.2279
• ISSN: 13475223
• ISSN: 00092363
• Web Site: http://www.jstage.jst.go.jp/article/cpb1958/28/8/28_8_2279/_pdf
• Web Site: https://search.jamas.or.jp/link/ui/1981177405
• 本文言語コード: en
• データソース種別:
  • JaLC
  • Crossref
  • CiNii Articles
• 抄録ライセンスフラグ: 使用不可