Crystal Structure and Theoretical Investigation of Thiobarbituric Acid Derivatives as Nonlinear Optical (NLO) Materials

Here we report on the crystal structure of three enamine/imine TBA derivatives (<b>1</b>–<b>3</b>). Since the derivatives can take the form of enamine or imine tautomers, theoretical calculations were made to confirm that the former predominates due to higher stability (therm...

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Bibliographic Details

Published in:	Crystals
Main Authors:	Anamika Sharma, Assem Barakat, Hessa H. Al-Rasheed, Abdullah Mohammed Al-Majid, Sammer Yousuf, M. Iqbal Choudhary, Ayman El-Faham, Beatriz G. de la Torre, Fernando Albericio
Format:	Article
Language:	English
Published:	MDPI AG 2020-05-01
Subjects:	crystals Enamine/imine tautomer DFT NLO hyperpolarizability
Online Access:	https://www.mdpi.com/2073-4352/10/6/442