MISC

1998年3月16日

Molecular orbital calculations for tautomeric naphthoquinone with high third-order NLO susceptibility

Journal of Molecular Structure: THEOCHEM
  • Hisayoshi Shiozaki
  • ,
  • Masaru Matsuoka

427
1-3
開始ページ
253
終了ページ
261
記述言語
英語
掲載種別
DOI
10.1016/S0166-1280(97)00275-3
出版者・発行元
Elsevier

The tautomerism of dihydroxynaphthoquinone dyes 1 and 2 were studied by means of molecular orbital calculations and 1H NMR analyses. Molecular orbital calculations showed that the most stable tautomers of dyes 1 and 2 are 1,5-quinone and 1,4-quinone structures, respectively. These results are in good agreement with those of 1H NMR and X-ray analytical data. The ab initio calculations carried out with the density functional method were advantageous for determining the structure of the most stable tautomer. Dye 1 showed a bathochromic shift of 100 nm in absorption maximum from the solution to solid state. Molecular orbital calculations were used to explain this bathochromic shift. © 1998 Elsevier Science B.V.

リンク情報
DOI
https://doi.org/10.1016/S0166-1280(97)00275-3
ID情報
  • DOI : 10.1016/S0166-1280(97)00275-3
  • ISSN : 0166-1280
  • SCOPUS ID : 0000455303

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