Deep insights into novel hexa-coordinated phenoxy-bridged trinuclear Ni (II) asymmetric salamo-like complexes affected by different types of combined solvents
CY Ma, XX Li, MX Du, WK Dong, YJ Ding - Journal of Molecular Structure, 2024 - Elsevier
By changing different types of combined solvents, two novel trinuclear Ni (II) complexes,[Ni 3
(L) 2 (NO 3) 2 (MeOH) 2](1) and [Ni 3 (L) 2 (NO 3) 2] 2 (2) were constructed from an …
(L) 2 (NO 3) 2 (MeOH) 2](1) and [Ni 3 (L) 2 (NO 3) 2] 2 (2) were constructed from an …
[HTML][HTML] Non covalent interactions and molecular docking studies on morphine compound
A Sagaama, N Issaoui, O Al-Dossary… - Journal of King Saud …, 2021 - Elsevier
Abstract The (5α, 6α)-7, 8-didehydro-4, 5-epoxy-17-methylmorphinan-3, 6-diol (morphine)
molecule has been studied using the density functional theory and molecular docking …
molecule has been studied using the density functional theory and molecular docking …
Synthesis, structure, theoretical studies, and properties of dinuclear Cu (II) and novel trinuclear Co (II) complexes with a more flexible 3-MeOsalamo-like ligand
L Tong, LL Gan, HW Zhang, YX Sun, HY Niu… - Journal of Molecular …, 2023 - Elsevier
A more flexible 3-methoxysalamo-like ligand H 2 L and its dinuclear Cu (II) complex [Cu 2
(L)(NO 3) 2](1) and novel trinuclear Co (II) complex [{Co 3 (L) 2 (µ 3single bond OAc) 2} 2]⋅ …
(L)(NO 3) 2](1) and novel trinuclear Co (II) complex [{Co 3 (L) 2 (µ 3single bond OAc) 2} 2]⋅ …
[HTML][HTML] Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method
A Ramalingam, S Sambandam, M Medimagh… - Journal of King Saud …, 2021 - Elsevier
In this work, experimental spectroscopic and theoretical methods as quantum chemical
calculation were performed for 3-chloro-r (2), c (6)-bis (4-fluorophenyl)-3-methylpiperidin-4 …
calculation were performed for 3-chloro-r (2), c (6)-bis (4-fluorophenyl)-3-methylpiperidin-4 …
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 …
Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 3-chloro-2, 6-bis (4-chlorophenyl)-3-methylpiperidin-4-one
Abstract The 3-chloro-2, 6-bis (4-chlorophenyl)-3-methylpiperidin-4-one (CCMP) compound
have been characterized by FT-IR, 1 H-NMR, 13 C-NMR, 1 H-1 H NOESY spectroscopy and …
have been characterized by FT-IR, 1 H-NMR, 13 C-NMR, 1 H-1 H NOESY spectroscopy and …
Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2, 6 …
A Ramalingam, M Kuppusamy, S Sambandam… - Heliyon, 2022 - cell.com
Abstract Isopropyl 1-benzoyl-4-(benzoyloxy)-2, 6-diphenyl-1, 2, 5, 6-tetrahydropyridine-3-
carboxylate (IDPC) was synthesized and characterized via spectroscopic (FT-IR and NMR) …
carboxylate (IDPC) was synthesized and characterized via spectroscopic (FT-IR and NMR) …
Synthesis, vibrational spectra, DFT calculations, Hirshfeld surface analysis and molecular docking study of 3-chloro-3-methyl-2, 6-diphenylpiperidin-4-one
A newly synthesized molecular complex 3-chloro-3-methyl-2, 6-diphenylpiperidin-4-one
[CMDP] crystallizes in the triclinic space group P1. The piperidin-4-one ring exhibits a …
[CMDP] crystallizes in the triclinic space group P1. The piperidin-4-one ring exhibits a …
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 …
Hirshfeld surface analysis, interaction energy calculation and spectroscopical study of 3-chloro-3-methyl-r (2), c (6)-bis (p-tolyl) piperidin-4-one using DFT approaches
R Arulraj - Journal of Molecular Structure, 2022 - Elsevier
The optimized molecular structure, vibrational frequencies, and related vibrational
assignments of 3‑chloro-3-methyl-r (2), c (6)-bis (p-tolyl) piperidine-4-one (CMTP) have …
assignments of 3‑chloro-3-methyl-r (2), c (6)-bis (p-tolyl) piperidine-4-one (CMTP) have …