Synthesis, Structural Characterization, Hirshfeld Surface Analysis, and Evaluation of Nonlinear Optical Properties of Novel Cocrystal of Acridine with 2,4-Dihydroxybenzaldehyde DOI Open Access
Patryk Nowak, Artur Sikorski

Materials, Journal Year: 2025, Volume and Issue: 18(7), P. 1492 - 1492

Published: March 27, 2025

A cocrystal of acridine with 2,4-dihydroxybenzaldehyde (2:1 stoichiometric ratio) was synthesized, spectrally and structurally characterized using TG, DSC, ATR-FTIR Single-Crystal XRD methods Hirshfeld surface analysis, its nonlinear optical properties were investigated by DFT at the B3LYP/6-311++Glevel. The obtained compound crystallizes in noncentrosymmetric P21 monoclinic space group, two molecules one molecule asymmetric unit. strong O(aldehyde)-H⋯N(acridine) weak C(aldehyde)-H⋯O(aldehyde) hydrogen bonds, as well π(acridine)-π(acridine) C(acridine)-H⋯π(aldehyde) interactions, are present crystal lattice title compound. calculated energy gap (ΔE) between HOMO-LUMO surfaces shows charge transfer interactions due to π-π* transitions among molecules. first second hyperpolarizability values indicate that is a promising candidate for applications.

Language: Английский

Novel Flucytosine salt: Structure, Hirshfild surface analysis, Morphology, FIMs, and Computational Studies DOI
Hela Ferjani

Journal of Molecular Graphics and Modelling, Journal Year: 2025, Volume and Issue: 137, P. 109012 - 109012

Published: March 12, 2025

Language: Английский

Citations

0

Synthesis, Structural Characterization, Hirshfeld Surface Analysis, and Evaluation of Nonlinear Optical Properties of Novel Cocrystal of Acridine with 2,4-Dihydroxybenzaldehyde DOI Open Access
Patryk Nowak, Artur Sikorski

Materials, Journal Year: 2025, Volume and Issue: 18(7), P. 1492 - 1492

Published: March 27, 2025

A cocrystal of acridine with 2,4-dihydroxybenzaldehyde (2:1 stoichiometric ratio) was synthesized, spectrally and structurally characterized using TG, DSC, ATR-FTIR Single-Crystal XRD methods Hirshfeld surface analysis, its nonlinear optical properties were investigated by DFT at the B3LYP/6-311++Glevel. The obtained compound crystallizes in noncentrosymmetric P21 monoclinic space group, two molecules one molecule asymmetric unit. strong O(aldehyde)-H⋯N(acridine) weak C(aldehyde)-H⋯O(aldehyde) hydrogen bonds, as well π(acridine)-π(acridine) C(acridine)-H⋯π(aldehyde) interactions, are present crystal lattice title compound. calculated energy gap (ΔE) between HOMO-LUMO surfaces shows charge transfer interactions due to π-π* transitions among molecules. first second hyperpolarizability values indicate that is a promising candidate for applications.

Language: Английский

Citations

0