Intermolecular hydrogen bonds interactions in water clusters of ammonium sulfamate: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NBO analysis
AS Kazachenko, F Akman, H Abdelmoulahi… - Journal of Molecular …, 2021 - Elsevier
Ammonium sulfamate is an important sulfamic acid derivative. It has found wide application
as a herbicide, fire-resistant agent, etc. In this work, we investigated intermolecular aqueous …
as a herbicide, fire-resistant agent, etc. In this work, we investigated intermolecular aqueous …
Sulfamic acid/water complexes (SAA-H2O (1-8)) intermolecular hydrogen bond interactions: FTIR, X-ray, DFT and AIM analysis
AS Kazachenko, M Medimagh, N Issaoui… - Journal of Molecular …, 2022 - Elsevier
Sulfamic acid is an essential reagent in organic chemistry. It is used in the synthesis of a
large number of substances used in many areas of industry. This study aims to …
large number of substances used in many areas of industry. This study aims to …
Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses
F Akman, N Issaoui, AS Kazachenko - Journal of Molecular Modeling, 2020 - Springer
This study aims to experimentally and theoretically examine the nature and energy of
intermolecular bond interactions between thiourea and water molecules using natural bond …
intermolecular bond interactions between thiourea and water molecules using natural bond …
Microwave assisted synthesis, vibrational spectra, Hirshfeld surface and interaction energy, DFT, topology, in silico ADMET and molecular docking studies of 1, 2-bis …
R Subramaniyan, R Ramarajan, A Ramalingam… - Journal of Molecular …, 2023 - Elsevier
The aim of this research is to synthesize symmetric azine using microwave irradiation. The
symmetrical azine, 1, 2-bis (4-methoxybenzylidene) hydrazine (abbreviated as B4MbH) was …
symmetrical azine, 1, 2-bis (4-methoxybenzylidene) hydrazine (abbreviated as B4MbH) was …
FT-IR and FT-Raman investigation, quantum chemical studies, molecular docking study and antimicrobial activity studies on novel bioactive drug of 1-(2, 4 …
Density functional theory (DFT) approach has become one of the most cost-effective means
to investigate the molecular structure and vibrational spectra are finding widespread use in …
to investigate the molecular structure and vibrational spectra are finding widespread use in …
Synthesis, vibrational spectra, Hirshfeld surface analysis, DFT calculations, and in silico ADMET study of 3-(2-chloroethyl)-2, 6-bis (4-fluorophenyl) piperidin-4-one: a …
A Ramalingam, AR Guerroudj, S Sambandam… - Journal of Molecular …, 2022 - Elsevier
This study included experimental analysis, FT-Raman, FT-IR, UV-Vis and NMR with
theoretical investigations of 3-(2-chloroethyl)-2, 6-bis (p-fluorophenyl) piperidin-4-one …
theoretical investigations of 3-(2-chloroethyl)-2, 6-bis (p-fluorophenyl) piperidin-4-one …
Synthesis, single crystal, characterization and computational study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide
G Khanum, A Fatima, N Siddiqui, DD Agarwal… - Journal of Molecular …, 2022 - Elsevier
amino-N-cyclopropyl-5-ethylthiophene-3-carboxamide (ACPETC)(C 10 H 14 N 2 OS) has
been synthesized, characterized via single-crystal X-ray diffraction at 296 K and studied …
been synthesized, characterized via single-crystal X-ray diffraction at 296 K and studied …
Conformation and vibrational spectroscopic analysis of 2, 6-bis (4-fluorophenyl)-3, 3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson's, anti …
Abstract The potential of 2, 6-bis (4-fluorophenyl)-3, 3-dimethylpiperidin-4-one (BFDP) as an
anti-Parkinson's, anti-lung cancer, and anti-human infectious agent was extensively …
anti-Parkinson's, anti-lung cancer, and anti-human infectious agent was extensively …
Effect of solvents on intra-and inter-molecular interactions of oligothiophenes
F Akman - Journal of Molecular Modeling, 2023 - Springer
Context Oligothiophenes have long been used as model compounds to understand the
chemistry of polythiophenes. Herein, we have some quantum chemical calculations and …
chemistry of polythiophenes. Herein, we have some quantum chemical calculations and …
Experimental and theoretical (FT-IR, FT-Raman, UV–vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material:(2E)-3-[4 …
A combined experimental and theoretical investigation on FT-IR, FT-Raman, NMR, UV–vis
spectra of a chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2 …
spectra of a chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2 …