Structural activity, spectroscopic, Fukui, NCI, AIM, IGM combined with molecular docking and molecular dynamics simulation on 4-methylpyridinium 4 …
Methylpyridinium 4-hydroxybenzoate (4MPH) has been investigated using calculations
involving quantum chemical computations. Conformer using least energy had been found to …
involving quantum chemical computations. Conformer using least energy had been found to …
Fungicide compound 2, 3-dichloronaphthalene-1, 4-dione: Non-covalent interactions (QTAIM, RDG and ELF), combined vibrational spectroscopic investigations using …
Structural features and intramolecular interactions have been investigated with quantum
mechanical calculations using DFT at the B3LYP level using a 6-311G (d, p) basis set. The …
mechanical calculations using DFT at the B3LYP level using a 6-311G (d, p) basis set. The …
Synthesis, theoretical calculation and anticancer activity of 4, 6-diacetylresorcinol-dithiocarbazates and their Copper (II) complexes
FC Lima, YAO Só, R Gargano, M Fujimori… - Journal of Molecular …, 2020 - Elsevier
The present work reports the synthesis and structural elucidation of two dithiocarbazate
ligands derived from 4, 6-diacetylresorcinol (H 3 L 1) and (H 3 L 2) and two Cu (II) …
ligands derived from 4, 6-diacetylresorcinol (H 3 L 1) and (H 3 L 2) and two Cu (II) …
Novel NO2 semicarbazone ligand and its metal complexes as VEGFR‐2 inhibitors: Synthesis, spectral characterization, density functional theory calculations …
A novel semicarbazone NO2 ligand, H2L, was synthesized. The ligand reacted with several
metal ions such as Cu (II), Ni (II), Co (II), Fe (III), Cr (III), and Mn (II) in a molar ratio 1: 1 (M: L) …
metal ions such as Cu (II), Ni (II), Co (II), Fe (III), Cr (III), and Mn (II) in a molar ratio 1: 1 (M: L) …
An octadentate bis (semicarbazone) macrocycle: a potential chelator for lead and bismuth radiopharmaceuticals
A variant of 1, 4, 7, 10-tetraazacyclododecane (cyclen) bearing two semicarbazone pendant
groups has been prepared. The octadentate ligand forms complexes with Bi3+ and Pb2+. X …
groups has been prepared. The octadentate ligand forms complexes with Bi3+ and Pb2+. X …
Monomeric and dimeric cadmium (II) complexes of N4-phenyl semicarbazones: Spectral features, thermogravimetric analysis, DFT study and crystal structure of a …
Abstract Seven cadmium (II) complexes ([Cd (HPySc) Br 2](1),[Cd (HPySc)(OAc) 2]· 3H 2 O
(2),[Cd (HPySc) Cl 2](3),[Cd (PySc) N 3](4),[Cd (BpSc)(OAc)](5),[Cd (HBpSc) Cl 2](6), and …
(2),[Cd (HPySc) Cl 2](3),[Cd (PySc) N 3](4),[Cd (BpSc)(OAc)](5),[Cd (HBpSc) Cl 2](6), and …
Vibrational spectral, density functional theory and molecular docking analysis on 4-nitrobenzohydrazide
HM Robert, D Usha, M Amalanathan… - Journal of Molecular …, 2021 - Elsevier
To understand the structural behavior of C-nitro compound 4-nitrobenzohydrazide (4NBH), a
detailed spectroscopic study has been taken up. Spectral analyses of 4NBH molecule have …
detailed spectroscopic study has been taken up. Spectral analyses of 4NBH molecule have …
Copper (II) chelates derived from an N, N, O-tridentate 2-pyridinecarboxaldehyde-N4-phenylsemicarbazone: Synthesis, spectral aspects, crystal structure, FMO and …
M Sithambaresan, MRP Kurup, G Serdaroğlu… - Journal of Molecular …, 2023 - Elsevier
Seven novel Cu (II) complexes [Cu (HPySc) Cl 2](1),[Cu 2 (PySc) 2 (NO 3) 2]· H 2 O (2),[Cu
(HPySc)(SO 4)]· ½H 2 O (3),[Cu 2 (PySc) 2 (OAc) 2]· CH 3 OH (4),[Cu 2 (PySc) 2 Br 2]· H 2 O …
(HPySc)(SO 4)]· ½H 2 O (3),[Cu 2 (PySc) 2 (OAc) 2]· CH 3 OH (4),[Cu 2 (PySc) 2 Br 2]· H 2 O …
Synthesis and EMI shielding study of Ni (II) semicarbazone driven nickel nanoparticles
MA Joshi, PK Khanna, N Mohammad… - Materials Chemistry and …, 2025 - Elsevier
Herein, we report the synthesis of nickel nanoparticles (Ni-NPs) from Ni (II) complexes of
cyclic semicarbazone derivatives and their electromagnetic interference (EMI) shielding …
cyclic semicarbazone derivatives and their electromagnetic interference (EMI) shielding …
Quantum chemical studies on synthesis, characterization and third order nonlinear optical properties of (E)-2-(benzo[d][1,3]dioxol-5-ylmethylene) …
M Uthaya Kumar, A Pricilla Jeyakumari… - Journal of Materials …, 2019 - Springer
Abstract (E)-2-(benzo [d][1, 3] dioxol-5-ylmethylene) hydrazinecarboxamide (BDMHC)
molecule has been synthesized by Schiff base method. A single crystal of BDMHC has been …
molecule has been synthesized by Schiff base method. A single crystal of BDMHC has been …