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 …
been synthesized by adopting claisen-schimdt condensation reaction method. FT-IR and …
Electronic and structure conformational analysis (HOMO-LUMO, MEP, NBO, ELF, LOL, AIM) of hydrogen bond binary liquid crystal mixture: DFT/TD-DFT approach
S Sundaram, VN Vijayakumar… - Computational and …, 2022 - Elsevier
Novel hydrogen bond liquid crystal (HBLC) binary mixture is designed and optimized
through density functional theory (DFT) calculation and time dependent density functional …
through density functional theory (DFT) calculation and time dependent density functional …
Investigation on Optical, Electrical, Third Harmonic Generation and Hirshfeld Analysis Characteristics of Novel Organic 3‐Amino‐1H‐1,2,4‐Triazole 3,5 …
SIL Britto, SP Muthu, G Bakthavatchallu… - Crystal Research …, 2023 - Wiley Online Library
Abstract The organic 3‐amino‐1H‐1, 2, 4‐triazole 3, 5‐dinitrobenzoic acid monohydrate (C9
H10 N6 O7)(H2O)(3ATDM) single crystal is synthesized and grown using the slow …
H10 N6 O7)(H2O)(3ATDM) single crystal is synthesized and grown using the slow …
Computational insights on charge transfer and non-covalent interactions of antibacterial compound 4-dimethylaminopyridinium pyridine-2-carboxylate pentahydrate
JDD Tarika, XDD Dexlin, A Rathika, DD Jayanthi… - Journal of Molecular …, 2022 - Elsevier
The proton transfer compound 4-dimethylaminopyridinium pyridine-2-carboxylate
pentahydrate was synthesized and evaluated using spectroscopic methods and quantum …
pentahydrate was synthesized and evaluated using spectroscopic methods and quantum …
Theoretical study of the adsorption capacity of potentially toxic Cd2+, Pb2+, and Hg2+ ions in hemicellulose matrices
EJCM Gomes, VS Macedo… - International Journal of …, 2024 - Elsevier
Hemicellulose is widely available in nature, is a sustainable resource and has a wide range
of applications. Among them, adsorption stands out for the removal of potentially toxic ions …
of applications. Among them, adsorption stands out for the removal of potentially toxic ions …
Structural characterization and DFT study of a new optical crystal: 2-amino-3-methylpyridinium-3, 5-dinitrobenzoate
K Sathya, P Dhamodharan, M Dhandapani - Optics & Laser Technology, 2018 - Elsevier
A new proton transfer complex was synthesized by the reaction between 2-amino-3-methyl
pyridine with 3, 5-dinitro benzoic acid in methanol solvent at room temperature. Chemical …
pyridine with 3, 5-dinitro benzoic acid in methanol solvent at room temperature. Chemical …
Synthesis, experimental and theoretical characterization, and antimicrobial studies of some Fe (II), Co (II), and Ni (II) complexes of 2-(4, 6-dihydroxypyrimidin-2 …
C Festus, AC Ekennia, AA Osowole… - Research on Chemical …, 2018 - Springer
The work reported the synthesis and characterisation of Fe 2+, Co 2+, and Ni 2+ complexes
of 2-(4, 6-dihydroxypyrimidin-2-ylamino) naphthalene-1, 4-dione (HL). The spectroscopic …
of 2-(4, 6-dihydroxypyrimidin-2-ylamino) naphthalene-1, 4-dione (HL). The spectroscopic …
Investigation on induced smectic phases in double hydrogen bond liquid crystal complexes derived from aromatic carboxylic acids: Experimental and quantum …
P Valarmathi, S Sundaram, VN Vijayakumar… - Journal of Molecular …, 2024 - Elsevier
In the present study, double Hydrogen bond liquid crystal (HBLC) complexes in different
mole ratio (1: 1 and 1: 2) have been isolated from symmetrical aromatic dicarboxylic acid of …
mole ratio (1: 1 and 1: 2) have been isolated from symmetrical aromatic dicarboxylic acid of …
Physico-chemical characterization and computational studies of a new organic adduct 3-amino-2-chloropyridine: Benzilic acid, crystal for third order harmonic …
S Madhankumar, P Muthuraja… - Journal of Molecular …, 2020 - Elsevier
Abstract Single crystals of 3-amino-2-chloropyridine: benzilic acid, an organic adduct have
been grown by slow evaporation technique successfully. The structure of the adduct was …
been grown by slow evaporation technique successfully. The structure of the adduct was …
Consequence of Proton Transfer and Hydrogen Bonding Interactions on the Molecular, Vibrational and Biological properties of the Novelly Synthesized Antibacterial …
JDD Tarika, A Rathika, XDD Dexlin, DD Jayanthi… - Journal of Molecular …, 2022 - Elsevier
In the present work, a proton transfer compound bis-(4-Dimethylaminopyridinium) bis-(3, 5-
Dinitrobenzoate) Monohydrate was synthesized and characterized by spectroscopic …
Dinitrobenzoate) Monohydrate was synthesized and characterized by spectroscopic …