Journal Article 2–アザスピロ環化合物における閉環反応の理論的研究
2– アザスピロカン カゴウブツ ニオケル ヘイカン ハンノウ ノ リロンテキ ケンキュウ
Theoretical Study on The Aromatic Oxidative Cyclization of N-methoxy-N-prenylbenzamide

寺前, 裕之  ,  須田, 岬  ,  湯川, 満  ,  林, 浩輔  ,  高山, 淳  ,  坂本, 武史

14 ( 6 )  , pp.213 - 214 , 2016-01 , 日本コンピュータ化学会
The geometric structures of the phenoxenium cation which is a cation intermediate of 2-azaspiro ring compounds (2-azaspiro[4.5]decane) from N-methoxy-N-prenylbenzamide are studied by means of the Hamiltonian algorithm with ab intio molecular orbital calculations at HF/3-21G level. The geometries are further refined with MP2/6-311G** level. We tried four substituted compounds with the methyl group. Among them only one compound with two methyl groups gives a ring-closure intermediate, which agrees well with the experimental results.
日本コンピュータ化学会2015 秋季年会精選論文特集号。 出版社版は「J-STAGE」で公開

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