Investigation of anticancer properties of caffeinated complexes via computational chemistry methods
Computational investigations were performed for 1, 3, 7-trimethylpurine-2, 6-dione, 3, 7-
dimethylpurine-2, 6-dione, their Ru (II) and Os (III) complexes. B3LYP/6-311++ G (d …
dimethylpurine-2, 6-dione, their Ru (II) and Os (III) complexes. B3LYP/6-311++ G (d …
A novel copper (II) complex containing pyrimidine-4-carboxylic acid: Synthesis, crystal structure, DFT studies, and molecular docking
H Vural - Journal of Molecular Structure, 2022 - Elsevier
A new Cu (II) complex of pyrimidine-4-carboxylic acid was synthesized and characterized
through a combination of single-crystal XRD, Ultraviolet-Visible (UV-Vis), and Fourier …
through a combination of single-crystal XRD, Ultraviolet-Visible (UV-Vis), and Fourier …
Performance of hybrid DFT compared to MP2 methods in calculating nonlinear optical properties of divinylpyrene derivative molecules
M Zouaoui-Rabah, M Sekkal-Rahal… - The Journal of …, 2016 - ACS Publications
A series of divinyl-pyrene derivatives of the form D-vinyl-pyrene-vinyl-A, in which D
corresponds to an electron donor group and A to an electron acceptor group, were studied …
corresponds to an electron donor group and A to an electron acceptor group, were studied …
Crystal Structure, Topological and Hirshfeld Surface Analysis of a Zn(II) Zwitterionic Schiff Base Complex Exhibiting Nonlinear Optical (NLO) Properties Using Z-Scan …
A mononuclear Zn (II) complex of (Zn (H2L)(CH3OH) Cl2)(1) has been synthesized by using
a nonlinear optically active Zwitterionic Schiff base which is 4-((2-hydroxy-3 …
a nonlinear optically active Zwitterionic Schiff base which is 4-((2-hydroxy-3 …
New azo‐azomethine‐based transition metal complexes: Synthesis, spectroscopy, solid‐state structure, density functional theory calculations and anticancer studies
A novel tetradentate azo‐Schiff base ligand (H2L) was synthesized by 2: 1 molar
condensation of an azo‐aldehyde and ethylenediamine. Its mononuclear Cu (II), Ni (II), Co …
condensation of an azo‐aldehyde and ethylenediamine. Its mononuclear Cu (II), Ni (II), Co …
Pamoic acid esters and their xanthene derivatives: Flourimetric detection of nitroaromatic compounds and non-linear optical properties
In this study, four pamoic acid esters and a dibenzoxanthene derivative of pamoic acid ester
were prepared and characterized by the analytical and spectroscopic methods Molecular …
were prepared and characterized by the analytical and spectroscopic methods Molecular …
Computational and experimental studies of 2-[(E)-hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl] phenol and its tautomers
A new azo-chromophore group containing a hydrazine-Schiff base compound, 2-[(E)-
hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl] phenol, was synthesized and …
hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl] phenol, was synthesized and …
Computational investigation of structural, nonlinear optical and anti-tumor properties of dinuclear metal carbonyls bridged by pyridyl ligands with alkyne unit
Dinuclear metal carbonyls bridged by pyridyl ligands with alkyne unit,[(OC) 5 W] 2 (μ-
DPA)(1),[(OC) 5 W] 2 (μ-DPB)(2) and [(OC) 5 W] 2 (μ-BPEB)(3), where DPA= 4, 4 …
DPA)(1),[(OC) 5 W] 2 (μ-DPB)(2) and [(OC) 5 W] 2 (μ-BPEB)(3), where DPA= 4, 4 …
2-thioxo-3N-(2-ethoxyphenyl)-5 [4′-methyl-3′ N-(2′-ethoxyphenyl) thiazol-2′(3′ H)-ylidene] thiazolidin-4-one: Growth, spectroscopic behavior, single-crystal …
N Khelloul, K Toubal, N Boukabcha… - … , Sulfur, and Silicon …, 2023 - Taylor & Francis
Abstract In this work, 2-thioxo-3 N-(2-ethoxyphenyl-5 [4′-methyl-3′ N-(2′-ethoxyphenyl)
thiazol-2′(3′ H)-ylidene] thiazolidin-4-one (E2Th2) was synthesized and its molecular …
thiazol-2′(3′ H)-ylidene] thiazolidin-4-one (E2Th2) was synthesized and its molecular …
Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study
U Mandal, SS Samanta, S Giri, A Misra - Theoretical Chemistry Accounts, 2023 - Springer
Alkali atom-doped hexalithioborazine (B3N3Li6-M) as a novel class of super-alkali complex
has been investigated for their exceptionally high first-order and second-order electrical …
has been investigated for their exceptionally high first-order and second-order electrical …