Structural insights, spectral, flourescence, Z-scan, CH… O/NH… O hydrogen bonding and AIM, RDG, ELF, LOL, FUKUI analysis, NLO activity of N-2 (Methoxy phenyl) …
MJ Pramila, DA Dhas, IH Joe, S Balachandran… - Journal of Molecular …, 2023 - Elsevier
Quantum chemical calculations of geometries and vibrational wavenumbers of N-2 (methoxy
phenyl) acetamide (N2MPA) in the ground state were carried out by using density functional …
phenyl) acetamide (N2MPA) in the ground state were carried out by using density functional …
D-π-A push-pull chromophores based on N, N-Diethylaniline as a donor for NLO applications: effects of structural modification of π-linkers
Three metal-free organic compounds based on N, N-Diethylaniline as a donor, and 2-(3-
cyano-5, 5-dimethylfuran-2 (5H)-ylidene) malononitrile as an acceptor of electrons with the …
cyano-5, 5-dimethylfuran-2 (5H)-ylidene) malononitrile as an acceptor of electrons with the …
Effect of green solvents physical, chemical, biological and bonding nature on 5-acetyl-thiophene-2-carboxylic acid by DFT and TD-DFT approach–an antiviral agent
M Sumithra, N Sundaraganesan, KV Prasad… - Journal of the Indian …, 2023 - Elsevier
The density functional theory (DFT) is applied to 5-acetyl-thiophene-2-carboxylic acid
(5AT2CA). To determine the optimal structure and different physical, chemical, and …
(5AT2CA). To determine the optimal structure and different physical, chemical, and …
Structure-property relationship of three 2-chloro-4-fluoro chalcone derivatives: a comprehensive study on linear and non-linear optical properties, structural …
This work focused on the relationship between molecular structure and non-linear optical
(NLO) property of the chalcone derivatives. The NLO property is well known increased by …
(NLO) property of the chalcone derivatives. The NLO property is well known increased by …
Deciphering ethynyl single crystal for NLO applications: Synergistic studies on the structural, Hirshfeld surface, photophysical and DFT assessment
WM Khairul, M Mohammed, R Rahamathullah… - Optical Materials, 2024 - Elsevier
In this contribution, we have integrated multiple approaches in investigating the profiles and
behaviour of simple ethynyl derivative, 1-[4-(4-(dimethylaminophenyl) ethynyl) phenyl] …
behaviour of simple ethynyl derivative, 1-[4-(4-(dimethylaminophenyl) ethynyl) phenyl] …
A new molecular structure and computational analyses: DFT Studies, NLO Properties, ADMET predictions, biological targets, and docking experiments
S Şahin - Polycyclic Aromatic Compounds, 2024 - Taylor & Francis
In this study, synthesis, characterization, optical, and in silico medicinal properties of a Schiff
base compound, 4-((4, 5-difluoro-2-hydroxybenzylidene) amino)-1, 5-dimethyl-2-phenyl-2, 3 …
base compound, 4-((4, 5-difluoro-2-hydroxybenzylidene) amino)-1, 5-dimethyl-2-phenyl-2, 3 …
Nonlinear optical response of silver trimer adsorbed para-aminobenzoic acid: A DFT study
The reported study is motivated by our previously done experimental demonstration of the
optical limiting behavior of para-aminobenzoic acid and enhanced nonlinear optical …
optical limiting behavior of para-aminobenzoic acid and enhanced nonlinear optical …
Highly efficient donor-acceptor configurated Nicotinaldehyde-based small molecules for NLO materials: Base-free deformylation and DFT study
In the current study, 6-methyl nicotinaldehyde derivatives (MNP-BTMP) were synthesized by
using the Suzuki-cross-coupling method which involved deformylation approach. The FTIR …
using the Suzuki-cross-coupling method which involved deformylation approach. The FTIR …
Structural, Solvatochromic, NLO, and Molecular Docking Studies of Positional Isomers of Chlorobenzaldehyde Phenylhydrazone: An Experimental and Computational …
A Hemamalini, C Rajarathinam, AWB Paul… - Journal of Molecular …, 2025 - Elsevier
Aryl phenylhydrazones find wider applications in organic synthesis and drug discovery.
They also exhibit significant solvatochromic shifts in absorption and emission spectra which …
They also exhibit significant solvatochromic shifts in absorption and emission spectra which …
Quantum chemical framework for tailoring N/B doped phenalene derivatives to achieve high performance nonlinear optical materials
Nonlinear optical (NLO) response materials are among the smartest materials of the era and
are employed to modulate the phase and frequency of the laser. The present study presents …
are employed to modulate the phase and frequency of the laser. The present study presents …