Semiempirical calculation on photochromic process of spirooxazines

Semiempirical calculation on photochromic process of spirooxazines Structure effect on photochromic mechanism of 1,3-dimethyl-3,2′-(1,3-propyl-ene)spiro-[indoline-2,3′-[3H]naphtho[2,1-b][1,4]oxazine] (SP1) and 1,2′-(1,3-propylene)-3,3-dimethylspiro[indoline-2,3′[3H]naphtho[2,1-b]-[1,4]oxazine] (SP2) has been studied by AM1 calculation. The colored forms of SP1 and SP2 were fully optimized by AM1 method, and the results support the keto structures. The calculation results on stability of colored forms are agreeable with published experimental results. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Semiempirical calculation on photochromic process of spirooxazines

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Publisher
Springer Netherlands
Copyright
Copyright © 2000 by Springer
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1163/156856700X00697
Publisher site
See Article on Publisher Site

Abstract

Structure effect on photochromic mechanism of 1,3-dimethyl-3,2′-(1,3-propyl-ene)spiro-[indoline-2,3′-[3H]naphtho[2,1-b][1,4]oxazine] (SP1) and 1,2′-(1,3-propylene)-3,3-dimethylspiro[indoline-2,3′[3H]naphtho[2,1-b]-[1,4]oxazine] (SP2) has been studied by AM1 calculation. The colored forms of SP1 and SP2 were fully optimized by AM1 method, and the results support the keto structures. The calculation results on stability of colored forms are agreeable with published experimental results.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Jul 7, 2009

References

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