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

Crystals

Hessa H. Al-Rasheed¹  Ayman El-Faham¹  Abdullah Mohammed Al-Majid¹  Assem Barakat¹  M. Iqbal Choudhary²  Sammer Yousuf²  Anamika Sharma³  Beatriz G.de la Torre³  Fernando Albericio⁴ 

[1] Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia;H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan;KwaZulu-Natal Research Innovation and Sequencing Platform (KRISP), School of Laboratory Medicine and Medical Sciences, College of Health Sciences, University of KwaZulu-Natal, Durban 4041, South Africa;Peptide Science Laboratory, School of Chemistry and Physics, University of KwaZulu-Natal, Westville, Durban 4000, South Africa;

关键词: Crystals;    Enamine/imine tautomer;    DFT;    NLO;    Hyperpolarizability;   

DOI  :  10.3390/cryst10060442

来源: DOAJ

【 摘 要 】

Here we report on the crystal structure of three enamine/imine TBA derivatives (1−3). 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 (thermodynamic calculations). The enamines’ form was further corroborated by high activation energy (ΔG^≠; which is > 60 kcal/mol in all the cases), thus requiring a large amount of energy to pass the barrier (kinetics calculations). Furthermore, 1−3 were found to show high static hyperpolarizability (β_tot), thereby making them potential candidates as nonlinear materials for electro-optical devices and crystal engineering.

【 授权许可】

Unknown