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DFT Studies on the Electronic Spectrum and the Second-Order Nonlinear Optical Properties of Donor-Acceptor Helicenes

✍ Scribed by Zhang, Xin Wei; Xu, Jun Qi; Liu, Mo Lin

Book ID
120436978
Publisher
Trans Tech Publications, Ltd.
Year
2013
Tongue
English
Weight
542 KB
Volume
690-693
Category
Article
ISSN
1662-8958

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## Abstract AM1 semi‐empirical method was used to optimize the barbituric acid derivatives substituted with glucosyl **B**~1–5~(series **B**), and the thiobarbituric acid derivatives substituted with glucosyl **T**~1–5~ (series**T**). Based on the optimized structures, INDO/CI method was adopted to