Inspecting the role of synthons in the electronic transition of N-heterocyclic compounds
Journal of Molecular Structure(2022)
摘要
•Eight new crystal forms of template N-heterocyclic compounds.•Diffuse reflectance spectra and direct band gap for these crystal forms.•TD-DFT studies to absorption spectra for synthon-assembled molecular aggregates.•Theoretical and experimental electronic transitions correlation to synthon strength.
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关键词
Diffuse reflectance data,N-heterocyclic compounds,Synthons,X-ray crystallography
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