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Theoretical study of the stability and reactivity of nitro-coumarins and amino-coumarins by DFT method
The nitration reaction was applied to synthesize new substituted coumarin derivatives which undergo a reduction reaction to give the corresponding...
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Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate
The single crystals of the title compound (1) were grown from a water solution. The compound crystallizes in the centrosymmetric space group P2 1 /c of...
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Impact of end capped modification on BT-CIC molecule for high-performance photovoltaic attributes: a DFT approach
With the aim of utilizing structural modeling techniques to design efficient organic solar cells, a quantum chemical density functional theory (DFT)...
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Theoretical investigation by DFT and TDDFT the extension of π-conjugation of novel carbazole-based donor materials for bulk heterojunction organic solar cell applications
In this study, we have proposed seven designed symmetrical compounds ( C 2 -C 8 ) having a D-π-A-π-D structure based on derivative carbazole as a donor by...
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The H+ ions and static electric field effects on the adsorption and detection of cyanogen fluoride on the surface of boron nitride nanocage: a DFT, TD-DFT study
By using the DFT and TD-DFT method, the potential of B12N12 nanocage to adsorb and detect of cyanogen fluoride (FCN) as a toxic gas molecule in the...
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A DFT study of structural-stability, Mulliken charges, MEP, FMO, and NLO properties of trans alkenyl substituted chalcones conformers: theoretical study
In this research, density functional theory (DFT) was used with the B3LYP functional hybrid and the 6–311++G(d,p) basis set for the geometry...
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Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics
Optoelectrical, electronic, and thermodynamic properties of {6}cycloparaphenylene ({6}CPP) and its derivative,...
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Influence of functional groups in chemical reactivity and optoelectronic properties of novel glycidyl nitrate copolymers (GNCOP): a DFT study
IntroductionNowadays, propulsion materials are receiving increased attention as an important component in electric motors. So, awareness of their...
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Synthesis, Structure Investigation, DFT Analysis And Dielectric Characterization of Substituted Pyridinylidenepropanedinitrile (CMHQCPP) Nanostructure: Novel Approach
For the first time, a novel {3-cyano-5-[(1-methyl-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)carbonyl]pyridin-2(1 H )-ylidene}propanedinitrile (CMHQCPP)...
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Synthesis and Characterization of New Oxime Ligand and Its Cu(II) Complex: DFT Calculations, in Vitro Antibacterial Activity, Drug-Likeness Properties, and Molecular Docking Studies
AbstractIn this study, 1,2-phenylenediamine-bis(isonitrosomethoxy- p -tolil keton) ligand and its Cu metal complex were synthesized and its structure...
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Study of the Adsorption Antioxidant Compound Malva on the BNNT(9,9-9): An Investigation based on DFT Method
AbstractIn the present study, the interaction between Malva and Boron nitrid nanotube (9,9-9) [BNNT(9,9-9)] by DFT calculations has been investigated...
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Synthesis, Structural, DFT, and Antimicrobial Studies of Some Cefprozil Complexes
AbstractCefprozil complexes with Co(II), Ni(II), Zn(II), Mn(II), Cr(III), Fe(III) and Cu(II) were synthesized. Structure of the synthesized complexes...
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A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections
An experimental and theoretical study based on DFT/TD-DFT approximations is presented to understand the nature of electronic excitations, reactivity,...
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TMACH-1,2-HOPO, a versatile tripodal metal chelator: complexation, solution thermodynamics, spectroscopic and DFT studies
A new tripodal siderophore-mimic hexadentate chelator,...
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DFT Computational Analysis of Photophysical (Linear and Non-linear) and Photochemical Parameters for the Design of New Coumarins as Photocatalyst
Photocatalysis promotes eco-friendly reactions under mild conditions, and among photocatalytic agents are dyes, which have good redox potential in...
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Cyclized oligomer of tetracyanoquinodimethane-tetrathiafulvalene (TCNQ-TTF): a versatile macrocyclic molecule by DFT calculations
The combination of the electron donor and acceptor into a donor–acceptor system can transform the intermolecular charge transfer (CT) property into...
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An optoelectronic study to design better benzodithiophene (BDT) donor unit based non-fullerene organic solar cells (OSCs): the DFT approaches
Herein present research work, we have designed benzodithiophene based four new molecules ( D 1– D 4) linked with different non fullerene end-capped...
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Rational design of co-ordination compounds in combination of bipyridine type of ligands and group 7 metal (M = Mn, Re) for photoCORM: a DFT study
ContextA large number of manganese and rhenium tricarbonyl complexes are known in literature along with various applications in different fields....
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EVALUATION OF THE STRUCTURE AND CHARACTERISTICS OF CIRCUMTRINDENE DERIVATIVES: A DFT STUDY
AbstractThe structures and properties of Circumtrindene derivatives were studied at M062X/6-31+G( d , p ) level of theory. The UV spectra of compounds...
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A DFT Study on Structures and Electronic Properties of Iron(II) Terpyridyltriphenylamine Derivatives
AbstractThe structures, electronic and photo-physical properties for the terpyridyltriphenylamine derivatives (L n ) and Fe(II)...
