Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Study of a Novel Organic Salt Obtained from Benzylamine and an Acidic Component.
ACS Omega
; 6(34): 22357-22366, 2021 Aug 31.
Article
em En
| MEDLINE
| ID: mdl-34497924
ABSTRACT
A novel Schiff base compound named as phenylmethanaminium (E)-4-((benzylimino)methyl)benzoate C7H10N+. C15H12NO2 - (A) is synthesized by the chemical reaction of benzylamine and 4-carboxybenzaldehyde in ethanol, and the structure of the titled compound is verified using the single-crystal X-ray diffraction technique. Structural investigation inferred that the crystal packing is mainly stabilized by N-H···O and comparatively weak C-H···O bonding between the cation and anion and further stabilized by weak C-H···π and C-O···π interactions. Hirshfeld surface analysis is employed to explore the noncovalent interactions that are responsible for crystal packing quantitatively. Furthermore, we have used state-of-the-art quantum chemical calculations to get comprehensive insights into the structure-optoelectronic property relationship for the entitled compound. The molecular geometry of compound A is optimized at the M06/6-311G* level of theory. The linear polarizability, third-order nonlinear optical (NLO) polarizability, total and partial density of states, and UV-visible spectrum are calculated through quantum chemical calculations. We believe that compound A is not only a new addition to crystallographic data but also possesses good optical and NLO properties for its potential use in lasers and frequency-converting applications.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
ACS Omega
Ano de publicação:
2021
Tipo de documento:
Article
País de afiliação:
Paquistão