1998年3月16日
Molecular orbital calculations for tautomeric naphthoquinone with high third-order NLO susceptibility
Journal of Molecular Structure: THEOCHEM
- ,
- 巻
- 427
- 号
- 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.
- ID情報
-
- DOI : 10.1016/S0166-1280(97)00275-3
- ISSN : 0166-1280
- SCOPUS ID : 0000455303