Combined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl) acrylic acid through AIM, NBO, FT-IR …
In this work, the molecular structures and vibrational spectral analyses of 3-(2-Theinyl)
acrylic acid (3-2TAA) monomer and dimer structures have been reported by using density …
acrylic acid (3-2TAA) monomer and dimer structures have been reported by using density …
Theoretical and experimental spectroscopic studies and analysis for wave function on N-phenylmorpholine-4-carboxamide benzene-1, 2-diamine with computational …
R Balu, A Panneerselvam, G Devendrapandi… - … Acta Part A: Molecular …, 2023 - Elsevier
The present study focuses on structural and chemical analyses of N-phenylmorpholine-4-
carboxamide benzene-1, 2-diamine (PMCBD) using quantum computational methods. The …
carboxamide benzene-1, 2-diamine (PMCBD) using quantum computational methods. The …
Explaining the structure of the OH stretching band in the IR spectra of strongly hydrogen-bonded dimers of phosphinic acid and their deuterated analogs in the gas …
N Rekik, H Ghalla, G Hanna - The Journal of Physical Chemistry …, 2012 - ACS Publications
We present a simulation of the OH stretching band in the gas-phase IR spectra of strongly
hydrogen-bonded dimers of phosphinic acid and their deuterated analogs [(R2POOH (D) …
hydrogen-bonded dimers of phosphinic acid and their deuterated analogs [(R2POOH (D) …
[HTML][HTML] The effects of biologically important divalent and trivalent metal cations on the cyclization step of dopamine autoxidation reaction: A quantum chemical study
N Umek - Arabian Journal of Chemistry, 2022 - Elsevier
Dopamine is the most essential monoaminergic neurotransmitter involved in the
pathophysiology of neurodegenerative disorders, and its autoxidation has been recognized …
pathophysiology of neurodegenerative disorders, and its autoxidation has been recognized …
Experimental and theoretical studies on 4-hydroxy-3-methoxybenzaldehyde nicotinamide organic co-crystal for third harmonic nonlinear optical applications
G Parvathy, R Kaliammal, G Maheshwaran… - Journal of Materials …, 2020 - Springer
The organic co-crystal 4-hydroxy-3-methoxybenzaldehyde (vanillin) nicotinamide (4H3MN)
has been grown by slow evaporation method using ethanol solvent. The structural …
has been grown by slow evaporation method using ethanol solvent. The structural …
Inter-vs. intramolecular hydrogen bond patterns and proton dynamics in nitrophthalic acid associates
K Jóźwiak, A Jezierska, JJ Panek, EA Goremychkin… - Molecules, 2020 - mdpi.com
Noncovalent interactions are among the main tools of molecular engineering. Rational
molecular design requires knowledge about a result of interplay between given structural …
molecular design requires knowledge about a result of interplay between given structural …
FTIR study of hydrogen bonding interaction between fluorinated alcohol and unsaturated esters
X Sheng, X Jiang, H Zhao, D Wan, Y Liu… - … Acta Part A: Molecular …, 2018 - Elsevier
The 1: 1 complexes of two unsaturated esters with 2, 2, 2-trifluoroethanol (TFE) were
investigated experimentally and computationally. The experimental observations of the …
investigated experimentally and computationally. The experimental observations of the …
Influence of intramolecular hydrogen bonding interaction on the molecular properties of Np-tolyl-5-oxo pyrrolidine-3-carboxylic acid: a theoretical and experimental …
P Muthuraja, T Shanmugavadivu, TJ Beaula… - Chemical Physics …, 2018 - Elsevier
Abstract Np-tolyl-5-oxo pyrrolidine-3-carboxylic acid (TOPCA) was synthesized by Michael
addition-cyclo condensation. The molecular structure of TOPCA was optimized by B3LYP …
addition-cyclo condensation. The molecular structure of TOPCA was optimized by B3LYP …
Elucidating the Davydov-coupling mechanism in hydrogen bond dimers: Experimental and theoretical investigation of the polarized IR spectra of 3-thiopheneacetic …
N Rekik, HT Flakus, A Jarczyk-Jędryka… - Journal of Physics and …, 2015 - Elsevier
Monocrystals of the 3-thiopheneacetic and 3-thiopheneacrylic acid dimers were investigated
by polarized IR spectroscopy at 77 and 293 K in the υ O‒H and υ O‒D band frequency …
by polarized IR spectroscopy at 77 and 293 K in the υ O‒H and υ O‒D band frequency …
Synthesis, growth and computational studies on vanillin nicotinamide single crystals
M Buvaneswari, R Santhakumari, R Jayasree… - Applied Physics A, 2021 - Springer
Vanillin nicotinamide (VN) has been grown by the slow evaporation method using ethanol
solvent. The structural parameters and crystalline nature occurring in the crystal were …
solvent. The structural parameters and crystalline nature occurring in the crystal were …