Search
Search Results
-
Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives
Derivatives of thiocarbohydrazone studied so far have shown great biological activity such as antioxidant, antimicrobial, and anticancer. Most of...
-
A new coordination polymer of Cd(II) with 4-methyl-1,2,4-triazole-3-thiol ligand: synthesis, characterization, crystal structure, photoluminescence and DFT calculation
A new Cadmiun(II) coordination polymer, {[Cd(µ-mptrz) 2 ].0.5((CH 3 ) 2 SO)} n was prepared from the reaction of CdBr 2 with 4-methyl-4 H -1,2,4-triazole-3-thio...
-
Structural, electrical, optical, and DFT studies of phenothiazine-based D–π–A frameworks for dye-sensitized solar cell applications
The phenothiazine-derivative dyes have been designed using phenothiazine group (donor part), thienothiophene (spacer part), and different acid groups...
-
Synthesis, DFT, Spectroscopic Studies and Electronic Properties of Novel Arginine Derivatives
AbstractIn this work, four derivatives of arginine with biologically active acids: acetylsalicylic, butyric, nicotinic, and succinic acids were...
-
Photo-induced electron transfer of [C60 + Abacavir] nano-complex and feasibility of C60 fullerene application as a chemical shift reagent: a DFT/TD-DFT insights
Due to its unique hybridization, derivatization ease, and significant properties, fullerene C 60 has been extensively utilized as a drug delivery...
-
Adsorption of Noroxyhydrastinine on the Surface of the B12N12 Fullerene: A DFT/TD-DFT and Spectroscopic Study
AbstractIn this research, we studied the adsorption effect of the noroxyhydrastinine (NOS) on the electronic and optical properties of B 12 N 12 ...
-
Photoexcitation of cresyl violet dye in aqueous solution: TD-DFT study
The vibronic absorption spectra of cresyl violet (CV + ) oxazine dye in an aqueous solution using 40 hybrid functionals, the 6–31 + + G(d,p) basis...
-
Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculations
ContextIn this work, we explore the potential of 2D materials, particularly graphene and its derivatives, for eco-friendly electricity generation and...
-
Direct orange 26 dye environmental degradation: experimental studies (UV, mass, and thermal) in comparison with computational exploration hydrogen bonding analysis of TD-DFT calculations
The importance of this study stems from, it concentrates on new approach applying both practical and theoretical aspects to study structure...
-
DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes
ContextIn this study, we have investigated the structure, reactivity, bonding, and electronic transitions of DPA and PDTC along with...
-
Photoexcitation of oxazine 170 dye in aqueous solution: TD-DFT study
The vibronic absorption spectra of OX170 dye in an aqueous solution using 40 hybrid functionals, the 6–31 + + G(d,p) basis set, and the SMD solvent...
-
Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study
ContextIn this study, we have developed four new chromophores (TM1–TM4) and performed quantum chemical calculations to explore their nonlinear...
-
Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study
A suitable substitution of carbazole with a π-spacer group like cyanoethynylethene offers exciting future opportunities in terms of smart nonlinear...
-
A theoretical study of the structural and electronic properties of some titanocenes using DFT, TD-DFT, and QTAIM
Titanocenes are gradually proven to possess good anticancer activity. In this paper, we present a theoretical study of some properties of six...
-
Two new coordination polymers of Tl(I) & Hg(II), based on nicotinic acid ligand: synthesis, characterization, crystal structure determination & DFT calculation
Two new complexes, [Tl(pyc)] n ( 1 ) and {[Hg(pyc.H)(μ-Br) 2 ].C 2 H 5 OH} n ( 2 ) have been synthesized by the reaction of one and two equivalent of pyridine...
-
How the stability, reactivity and optical response of the protonated base pairs differ with other biologically important adenine–thymine pairs: a DFT and TD-DFT approach
AbstractThe chemical behaviour of six biologically important Adenine (A)–Thymine (T) base pairs formed as a result of the interaction between...
-
Synthesis, Crystal Structure Analysis and DFT Studies of Two Benzospirocyclic Ketones
AbstractFunctionalized 3 H -spiro[isobenzofuran-1,3′-isochroman] skeleton have been synthesized in our laboratory with high regioselectivity via...
-
Elucidating the mechanistic sensing capability of novel tetragonal graphene quantum dot towards tobacco alkaloids: a DFT study
Smoking is the g`reatest preventable cause of mortality all over the world as it causes lung cancer, vascular disease, peptic ulcers, coronary heart...
-
Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study
ContextThe purpose of the S01–S05 series of end-capped modified donor chromophores is to amplify the energy conversion efficiency of organic solar...
-
Synthesis, Antibacterial, Antioxidant and DFT Computational Studies of Acetophenone-Based Chalcone Derivatives
Six B-ring substituted chalcone derivatives were synthesized by aldol condensation reactions of acetophenone with ortho -, meta - and para -hydroxy and...
