Insights from QM/MM-ONIOM, PIXEL, NBO and DFT calculations: The molecular conformational origins for optical properties on (Z)-2-phenyl-3-(4-(pyridin-2-yl)-phenyl) acrylonitrile polymorphs
Venkatesan, Perumal, Cerón, Margarita, Pérez-Gutiérrez, Enrique, Thamotharan, Subbiah, Robles, Fernando, Ceballos, Paulina, Percino, M. JudithJournal:
Journal of Molecular Structure
DOI:
10.1016/j.molstruc.2020.128016
Date:
March, 2020
File:
PDF, 9.16 MB
2020
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