Synthesis, characterization, antimicrobial, density functional theory, and molecular docking studies of novel Mn (II), Fe (III), and Cr (III) complexes incorporating 4-(2 …
This work synthesized three new CrAz2, MnAz2, and FeAz2 complexes and investigated
them using IR, mass, UV spectroscopy, elemental analysis, conductivity and magnetic tests …
them using IR, mass, UV spectroscopy, elemental analysis, conductivity and magnetic tests …
Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium
The unique physicochemical properties of ionic liquids (ILs) have positioned them as a
significant class of solvents, making them a subject of considerable interest. In this …
significant class of solvents, making them a subject of considerable interest. In this …
Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: insight from DFT calculations and MD simulation
Collagen amino acids play a pivotal role as essential building blocks within diverse
biological structures. Exploring their interactions with composite materials holds the potential …
biological structures. Exploring their interactions with composite materials holds the potential …
Structural elucidation, solvent (polar and non-polar) effect on electronic characterization, non-covalent charge interaction nature, topology and pharmacological …
Reaction of l-arginine (l-Arg) with methanesulfonic acid (l-ArgH)(CH 3 SO 3) in aqueous
solution was investigated. The method of synthesis of (l-ArgH)(CH 3 SO 3) was …
solution was investigated. The method of synthesis of (l-ArgH)(CH 3 SO 3) was …
Investigation on synthesized sulfonamide Schiff base with DFT approaches and in silico pharmacokinetic studies: Topological, NBO, and NLO analyses
The sulfonamide Schiff base (C 16 H 14 N 4 O 3 S) was successfully synthesized and
experimentally ascertained. The main purpose of this research is to investigate the geometry …
experimentally ascertained. The main purpose of this research is to investigate the geometry …
FT-IR, UV–Vis, density functional theory and molecular docking studies on 3, 7, 11, 15-Tetramethyl-2hexadecen-1-ol
S Kayashrini, P Rajesh, E Dhanalakshmi… - Journal of Molecular …, 2025 - Elsevier
Abstract The organic molecule of 3, 7, 11, 15-Tetramethyl-2-hexadecen-1-ol is frequently
present in plant chlorophyll pigment. The title compound possesses antimicrobial …
present in plant chlorophyll pigment. The title compound possesses antimicrobial …
Molecular docking and DFT calculations of anthracene: insights from quantum chemical methods
R Vijayakumar, A Viji, K Vanasundari… - Crystal Research …, 2024 - Wiley Online Library
The molecular structure and spectroscopic data of (2E)‐1‐(Anthracen‐9‐yl)‐3‐(4‐
nitrophenyl) prop‐2‐en‐1‐one are obtained from DFT (B3LYP) with 6‐31G (d, p) and 6 …
nitrophenyl) prop‐2‐en‐1‐one are obtained from DFT (B3LYP) with 6‐31G (d, p) and 6 …
Synthesis, Structural, DFT, In Vitro Biological Exploration, and DNA Interaction of New Ni (II) and Cu (II) Mixed‐Ligand Complexes Featuring 2, 2′‐Pyridine‐2, 6 …
A Abdou - Applied Organometallic Chemistry, 2024 - Wiley Online Library
This research article provides a comprehensive analysis of the preparation, structural
characterization, 3D modeling, and biological screening of two novel formulated metal …
characterization, 3D modeling, and biological screening of two novel formulated metal …
Two New Mononuclear Mn (II) and Cu (II) Mixed‐Ligand Complexes Incorporating 2, 6‐Di (1H‐pyrazol‐1‐yl) pyridine and 2‐Hydroxy Naphthaldehyde‐Derived Schiff …
A Abdou - Applied Organometallic Chemistry, 2024 - Wiley Online Library
The current investigation involved the synthesis and detailed characterization of novel mixed‐
ligand complexes of Mn (II)(MnDPPNPH) and Cu (II)(CuDPPNPH). These complexes …
ligand complexes of Mn (II)(MnDPPNPH) and Cu (II)(CuDPPNPH). These complexes …
Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study
YD Samuilov, AY Samuilov - Theoretical Chemistry Accounts, 2024 - Springer
Abstract Model reaction of the formation of aliphatic polyureas—the reaction of O-methyl-N-
methylcarbamate with methylamine was studied at the M06 and B3LYP levels. Concerteted …
methylcarbamate with methylamine was studied at the M06 and B3LYP levels. Concerteted …