Molecular structure, Hirshfeld surface and density functional theoretical analysis of a NLO active chalcone derivative single crystal—A quantum chemical approach

C Shruthi, V Ravindrachary, B Guruswamy… - Journal of Molecular …, 2021 - Elsevier
Nonlinear optically active thienyl chalcone, with molecular formula C 16 H 15 ClO 4 S has
been synthesized by adopting claisen-schimdt condensation reaction method. FT-IR and …

Structural insights and antioxidant analysis of a tri-methoxy chalcone with potential as a diesel-biodiesel blend additive

CA Moreira, ECM Faria, JE Queiroz, VS Duarte… - Fuel Processing …, 2022 - Elsevier
The durability and stability of biofuels are ongoing problems in fuels research, particularly in
the case of biodiesel and diesel-biodiesel blends. Problems such as poor oxidation stability …

Structural, vibrational and electrochemical analysis and antibiotic activity study of chalcone (2E)-1-(3ʹ,-methoxy-4ʹ,-hydroxyphenyl)-3-(3-nitrophenyl) prop-2-en-1 …

TR Garcia, TS De Freitas, HS Dos Santos… - Journal of Molecular …, 2020 - Elsevier
In the present study, the chalcone (2E)-1-(3′-methoxy-4′-hydroxyphenyl)-3-(3-
nitrophenyl) prop-2-en-1-one (C 16 H 13 NO 5, hereafter named AVMNB) was synthesized …

Molecular structure of hybrid imino-chalcone in the solid state: X-ray diffraction, spectroscopy study and third-order nonlinear optical properties

JMF Custodio, FG Santos, WF Vaz, CEP Cunha… - Journal of Molecular …, 2018 - Elsevier
A comprehensive structural study of the compound (2E)-1-((E)-4-(4-
methoxybenzylideneamino) phenyl)-3-(4-methoxyphenyl) prop-2-en-1-one was carried out …

The solid state structure and environmental polarization effect of a novel asymmetric azine

C Valverde, WF Vaz, JMF Custodio, VS Duarte… - New Journal of …, 2017 - pubs.rsc.org
A broad analysis of a novel azine is reported using single crystal X-ray diffraction and
characterization methods (IR, NMR and MS). Additional studies were conducted using …

[HTML][HTML] Hirshfeld surfaces and nonlinear optics on two conformers of a heterocyclic chalcone

JMF Custodio, CA Moreira, C Valverde… - Journal of the Brazilian …, 2018 - SciELO Brasil
Heterocyclic chalcones have been prominent in the scientific community due to various
biological activities reported for these compounds. The structural knowledge of heterocyclic …

FT-Raman and FT-IR spectra and DFT calculations of chalcone (2E)-1-(4-aminophenyl)-3-phenyl-prop-2-en-1-one

RNS Santiago, PTC Freire, AMR Teixeira… - Vibrational …, 2018 - Elsevier
Abstract The chalcone compound (2 E)-1-(4-aminophenyl)-3-phenyl-prop-2-en-1-one of
chemical formula C 15 H 13 NO was synthesized and structurally characterized using …

A novel potential anticancer chalcone: Synthesis, crystal structure and cytotoxic assay

LJ Michelini, MRC Castro, JMF Custodio… - Journal of Molecular …, 2018 - Elsevier
Recently, a wide number of bioactivities has been discovered for chalcones. These
applications depend on structural features such as planarity, electronic delocalization paths …

Crystal packing analysis of 1-(3, 4-dimethoxyphenyl)-3-(4-bromophenyl) prop-2-en-1-one exhibiting a putative halogen bond CBr⋯ O

SM Kumar, AOF Hezam, BC Manjunath… - Journal of Molecular …, 2018 - Elsevier
Abstract The title compound, 1-(3, 4-dimethoxyphenyl)-3-(4-bromophenyl) prop-2-en-1-one
(1DBr) was synthesized and characterized based on spectroscopic analysis (MS, FT-IR …

Computational description of quantum chemical calculations and pharmacological studies of the synthesized chalcone derivative: A promising NLO material

N Afsar, DR Jonathan, D Satheesh… - Journal of the Indian …, 2022 - Elsevier
Abstract The intended chalcone,(E)-1-(4-aminophenyl)-3-(4-ethoxyphenyl)-prop-2-en-1-one
(4A3EP), was synthesized in an alkaline medium by the Claisen–Schmidt condensation …