The origin of the internal rotation barrier of borane compounds.

• 梅山 秀明

• 松崎 尹雄

抄録

The origin of the rotational barriers in borane molecular complexes, H₃N-BH₃, H₃N-BF₃, (CH₃)₃N-BH₃, (CH₃)₃N-BF₃ and (CH₃)₃N-B(CH₃)₃, was shown to be the exchange repulsion by ab initio closed shell LCAO MO SCF calculations. The substituent effects of methyl groups and fluorines on the rotational barrier were attributed to the changes of the exchange repulsion.

収録刊行物

• ＣＨＥＭＩＣＡＬ　＆　ＰＨＡＲＭＡＣＥＵＴＩＣＡＬ　ＢＵＬＬＥＴＩＮ

  ＣＨＥＭＩＣＡＬ　＆　ＰＨＡＲＭＡＣＥＵＴＩＣＡＬ　ＢＵＬＬＥＴＩＮ 27 (12), 3164-3166, 1979

  公益社団法人 日本薬学会

キーワード

• energy decomposition

詳細情報

• CRID: 1390282679144504704
• NII論文ID: 110003623592
• NII書誌ID: AA00602100
• DOI: 10.1248/cpb.27.3164
• ISSN: 13475223
• ISSN: 00092363
• Web Site: http://www.jstage.jst.go.jp/article/cpb1958/27/12/27_12_3164/_pdf
• Web Site: https://search.jamas.or.jp/link/ui/1980109667
• 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