Abstract
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 (βtot), thereby making them potential candidates as nonlinear materials for electro-optical devices and crystal engineering.
Funder
King Saud University
National Research Foundation
Generalitat de Catalunya
Subject
Inorganic Chemistry,Condensed Matter Physics,General Materials Science,General Chemical Engineering
Cited by
2 articles.
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