학술논문
Crystal structure, Hirshfeld surface analysis and density functional theory study of benzyl 2-oxo-1- (prop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxylate.
Document Type
Article
Author
Source
Subject
*DENSITY functional theory
*CRYSTAL structure
*SURFACE analysis
*FUNCTIONAL analysis
*BAND gaps
*HYDROGEN bonding
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Language
ISSN
2056-9890
Abstract
The title molecule, C20H15NO3, adopts a Z-shaped conformation with the carboxyl group nearly coplanar with the dihydroquinoline unit. In the crystal, corrugated layers are formed by C--H=O hydrogen bonds and are stacked by C--H=(ring) interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H=H (43.3%), H=C/ C=H (26.6%) and H=O/O=H (16.3%) interactions. The optimized structure calculated using density functional theory at the B3LYP/ 6--311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO--LUMO energy gap is 4.0319 eV. [ABSTRACT FROM AUTHOR]