Azines: Synthesis, structure, electronic structure and their applications

SS Chourasiya, D Kathuria, AA Wani… - Organic & Biomolecular …, 2019 - pubs.rsc.org
Azines are organic molecules which bear the CN–NC functional unit. In the recent past,
azines have received increased attention due to the recognition of their biological, chemical …

Synthesis, structural characterization, DFT calculations, and molecular docking of a novel quinoline derivative

A Jamal, MSH Faizi, D Necmi - Journal of Molecular Structure, 2024 - Elsevier
A novel quinoline derivative,(E)-N-phenyl-4-((quinoli-4-ylmethylene) amino) aniline (PQYA),
was synthesized using a previously reported approach with 80% yield. Single X-ray …

Chalcone as potential nonlinear optical material: a combined theoretical, structural, and spectroscopic study

JMF Custodio, GDC D'oliveira, F Gotardo… - The Journal of …, 2019 - ACS Publications
In this work, we propose the synthesis of a novel bromine chalcone (E)-3-(2-bromophenyl)-1-
(2-((phenylsulfonyl) amine)) phenyl) prop-2-en-1-one (BRC) that has been crystallized by …

DFT study of third-order nonlinear susceptibility of a chalcone crystal

C Valverde, FAP Osório, TL Fonseca, B Baseia - Chemical Physics Letters, 2018 - Elsevier
The linear and nonlinear properties of a new chalcone derivative,(2E)-3-(3-methylphenyl)-1-
(4-nitrophenyl) prop-2-en-1-one (3MPNP), have been investigated using an iterative …

A combined solid state, solution and DFT study of a dimethyl-cyclen-Pd (ii) complex

D Paderni, M Voccia, E Macedi, M Formica… - Dalton …, 2024 - pubs.rsc.org
A new palladium (II) complex containing the previously synthesized 4, 10-bis [(3-hydroxy-4-
pyron-2-yl) methyl]-1, 7-dimethyl-1, 4, 7, 10-tetraazacyclododecane ligand maltonis was …

An analysis of structural and spectroscopic signatures, the reactivity study of synthetized 4, 6-dichloro-2-(methylsulfonyl) pyrimidine: A potential third-order nonlinear …

PK Murthy, C Valverde, V Suneetha… - Journal of Molecular …, 2019 - Elsevier
Abstract In this work the 4, 6-dichloro-2-(methylsulfonyl) pyrimidine (DCMSP) has been
synthesized from 4, 6-dichloro-2-(methylthio) pyrimidine, its molecular and electronic …

Using the supermolecule approach to predict the nonlinear optics potential of a novel asymmetric azine

JMF Custodio, RR Ternavisk, CJS Ferreira… - The Journal of …, 2018 - ACS Publications
Organic molecules with electron acceptors or withdrawal substituents terminal at π-
conjugated system are promising candidates to be explored as materials with high linear …

Synthesis and structural studies on (E)-3-(2, 6-difluorophenyl)-1-(4-fluorophenyl) prop-2-en-1-one: a promising nonlinear optical material

ID Borges, JAV Danielli, VEG Silva, LO Sallum… - RSC …, 2020 - pubs.rsc.org
A new fluorinated chalcone (E)-3-(2, 6-difluorophenyl)-1-(4-fluorophenyl) prop-2-en-1-one
was synthesized in 90% yield and crystallized by a slow evaporation technique. Its full …

A DFT and TD-DFT study of ESIPT-mediated NLO switching and UV absorption by 2-(2′-hydroxy-5′-methylphenyl) benzotriazole

NS Tasheh, NK Nkungli, JN Ghogomu - Theoretical Chemistry Accounts, 2019 - Springer
Solvent effects on the excited-state intramolecular proton transfer (ESIPT) mechanism of 2-
(2′-hydroxy-5′-methylphenyl) benzotriazole (HMPBT) on the one hand and ESIPT …

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 …