HOMO-LUMO photosensitization analyses of coronene-cytosine complexes

2021 ◽  
pp. 1-9
Author(s):  
Mahmoud Mirzaei ◽  
Amir Hossein Rasouli ◽  
Afsoon Saedi
Keyword(s):  
Density Functional ◽  
Energy Requirement ◽  
Energy Levels ◽  
Visible Region ◽  
Functional Theory ◽  
Absorption Energy ◽  
Homo And Lumo ◽  
Chemical Descriptors ◽  
Complex Formations ◽  
Homo Lumo

Photosensitization analyses of models of (–HC = CH–)n assisted coronene-cytosine complexes assigned by Cor-n-Cyt; n varying by 0, 1, 2, and 3, were investigated in this work by performing density functional theory (DFT) calculations. The investigated models were optimized and chemical descriptors were evaluated. To achieve the goal of this work, energy levels of the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) were evaluated to reach the absorption energy requirement for innovating photosensitizer (PS) compounds. The models indicated that the complex formations could help the structures to participate in interactions easier than the singular models, in which HOMO-LUMO descriptors indicated lower required absorption energy for them to increase their safety for human health level. The required absorption energies of complexes with n = 0, 1, and 2, were in ultraviolet (UV) region whereas that of complex with n = 3 was moved to visible region. In this regard, the idea of new PS compounds innovation was examined here to introduce Cor-n-Cyt complexes for possible applications in photodynamic therapy (PDT).

scholarly journals Molecular structure, NBO analysis, first hyper polarizability, and homo-lumo studies of π-extended tetrathiafulvalene (EXTTF) derivatives connected to π-nitro phenyl by density functional method

2018 ◽  
Vol 6 (1) ◽  
pp. 114
Author(s):  
Tahar Abbaz ◽  
Amel Bendjeddou ◽  
Didier Villemin
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Functional Method ◽  
Total Charge ◽  
Linear Optics ◽  
Functional Theory ◽  
Non Linear Optics ◽  
Homo And Lumo ◽  
Homo Lumo

In these study we have been obtained the structural properties of (exTTF) derivatives 1-4 by using B3LYP/6-31G(d,p) of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The calculation of first hyperpolarizability shows that the molecules are attractive molecules for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. 

Meso-alkynyl corroles and their cobalt(III), manganese(III) and gallium(III) complexes

2020 ◽  
Vol 24 (05n07) ◽  
pp. 737-749
Author(s):  
Michael Haas ◽  
Sabrina Gonglach ◽  
Wolfgang Schöfberger
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Theoretical Study ◽  
Lumo Energy ◽  
Functional Theory ◽  
Energy Gaps ◽  
Peak Broadening ◽  
Homo And Lumo ◽  
Homo Lumo

We report routes towards synthesis of novel [Formula: see text]-conjugated freebase cobalt, copper, gallium and manganese meso-alkynylcorroles. UV-vis spectra show that extensive peak broadening, red shifts, and changes in the oscillator strength of absorptions increase with the extension of [Formula: see text]-conjugation. Using density functional theory (DFT), we have carried out a first theoretical study of the electronic structure of these metallocorroles. Decreased energy gaps of about 0.3–0.4 eV between the HOMO and LUMO orbitals compared to the corresponding copper, gallium and manganese meso-5,10,15 triphenylcorrole are observed. In all cases, the HOMO energies are nearly unperturbed as the [Formula: see text]-conjugation is expanded. The contraction of the HOMO–LUMO energy gaps is attributed to the lowered LUMO energies.

scholarly journals Electronic structural properties of amino/hydroxyl functionalized imidazolium-based bromide ionic liquids

2020 ◽  
Vol 18 (1) ◽  
pp. 576-583
Author(s):  
Xiaoling Hu ◽  
Xingang Jia ◽  
Kehe Su ◽  
Xuefan Gu
Keyword(s):  
Ionic Liquids ◽  
Structural Properties ◽  
Density Functional ◽  
Energy Levels ◽  
Ion Pairs ◽  
Binding Energies ◽  
Intramolecular Interactions ◽  
Quantum Chemical Descriptors ◽  
Functional Theory ◽  
Chemical Descriptors

AbstractElectronic structural properties of the three different imidazolium-based ionic liquids, namely, 1-butyl-3-methyl imidazolium bromide (C4mimBr), 1-(4-hydroxybutyl)-3-methylimidazolium bromide (C4OHmimBr), and 1-(4-aminobutyl)-3-methylimidazolium bromide (C4NH2mimBr), were investigated with density functional theory at the B3LYP/6-311++G(d,p) level. The conformations of the mentioned cations were fully studied first using CONFLEX 8.A program. The quantum theory of atoms in molecules was used to investigate the nature of intramolecular interactions. The counterpoise-corrected ion pairs binding energies were obtained at the same level of theory. Natural bond orbital analyses show that the largest intra-molecular interaction comes from the orbital overlap between n(N1) and π* (N4–C5) in the mentioned compounds. The energy levels of frontier molecular orbitals (FMOs) are displayed. The global quantum chemical descriptors are also calculated based on the energy values of FMOs.

scholarly journals Synthesis and investigation on optical and electrochemical properties of 2,4-diaryl-9-chloro-5,6,7,8-tetrahydroacridines

2021 ◽  
Vol 17 ◽  
pp. 2450-2461
Author(s):  
Najeh Tka ◽  
Mohamed Adnene Hadj Ayed ◽  
Mourad Ben Braiek ◽  
Mahjoub Jabli ◽  
Peter Langer
Keyword(s):  
Density Functional Theory ◽  
Cyclic Voltammetry ◽  
Density Functional ◽  
Energy Levels ◽  
Cross Coupling ◽  
Density Functional Theory Calculations ◽  
Facile Synthesis ◽  
Lumo Energy ◽  
Functional Theory ◽  
Homo Lumo

A facile synthesis of 2,4-diaryl-9-chloro-5,6,7,8-tetrahydroacridine derivatives is reported which is based on POCl3-mediated cyclodehydration followed by double Suzuki–Miyaura cross-coupling. The absorption and fluorescence properties of the obtained products were investigated and their HOMO/LUMO energy levels were estimated by cyclic voltammetry measurements. Besides, density functional theory calculations were carried out for further exploration of their electronic properties.

scholarly journals (E)-1-(Benzo[d][1,3]dioxol-5-yl)-3-([2,2′-bithiophen]-5-yl)prop-2-en-1-one: crystal structure, UV–Vis analysis and theoretical studies of a new π-conjugated chalcone

2019 ◽  
Vol 75 (5) ◽  
pp. 632-637
Author(s):  
Ainizatul Husna Anizaim ◽  
Muhamad Fikri Zaini ◽  
Muhammad Adlan Laruna ◽  
Ibrahim Abdul Razak ◽  
Suhana Arshad
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Weak Interactions ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Functional Theory ◽  
Compound C ◽  
Homo And Lumo ◽  
Experimental Values ◽  
Homo Lumo

In the title compound, C18H12O3S2, synthesized by the Claisen–Schmidt condensation method, the essentially planar chalcone unit adopts an s-cis configuration with respect to the carbonyl group within the ethylenic bridge. In the crystal, weak C—H...π interactions connect the molecules into zigzag chains along the b-axis direction. The molecular structure was optimized geometrically using Density Functional Theory (DFT) calculations at the B3LYP/6–311 G++(d,p) basis set level and compared with the experimental values. Molecular orbital calculations providing electron-density plots of HOMO and LUMO molecular orbitals and molecular electrostatic potentials (MEP) were also computed both with the DFT/B3LYP/6–311 G++(d,p) basis set. The experimental energy gap is 3.18 eV, whereas the theoretical HOMO–LUMO energy gap value is 2.73 eV. Hirshfeld surface analysis was used to further investigate the weak interactions present.

scholarly journals Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation

2022 ◽  
Vol 12 (2) ◽  
pp. 879
Author(s):  
Suleiman Nafiu ◽  
Vitus Atanga Apalangya ◽  
Abu Yaya ◽  
Edward Benjamin Sabi
Keyword(s):  
Boron Nitride ◽  
Anticancer Drug ◽  
Density Functional ◽  
Adsorption Process ◽  
Drug Carrier ◽  
Boron Nitride Nanotubes ◽  
Functional Theory ◽  
Energy Gaps ◽  
Homo And Lumo ◽  
Homo Lumo

The electrical properties and characteristics of the armchair boron nitride nanotube (BNNT) that interacts with the curcumin molecule as an anticancer drug were studied using ab initio calculations based on density functional theory (DFT). In this study, a (5,5) armchair BNNT was employed, and two different interactions were investigated, including the interaction of the curcumin molecule with the outer and inner surfaces of the BNNT. The adsorption of curcumin molecules on the investigated BNNT inside the surface is a more favorable process than adsorption on the outside surface, and the more persistent and stronger connection correlates with curcumin molecule adsorption in this case. Furthermore, analysis of the HOMO–LUMO gap after the adsorption process showed that the HOMO value increased marginally while the LUMO value decreased dramatically in the curcumin-BNNT complexes. As a result, the energy gaps between HOMO and LUMO (Eg) are narrowed, emphasizing the stronger intermolecular bonds. As a result, BNNTs can be employed as a drug carrier in biological systems to transport curcumin, an anticancer medication, and thereby improve its bioavailability.

scholarly journals Crystal structure of 4,4′-bis(4-bromophenyl)-1,1′,3,3′-tetrathiafulvalene

2019 ◽  
Vol 75 (8) ◽  
pp. 1195-1198 ◽  
Author(s):  
Sergei Rigin ◽  
Marina Fonari
Keyword(s):  
Title Compound ◽  
Density Functional ◽  
Energy Levels ◽  
Hirshfeld Surface ◽  
Molecular Symmetry ◽  
Lumo Energy ◽  
Functional Theory ◽  
Compound C ◽  
Phenyl Rings ◽  
Homo Lumo

The molecule of the title compound, C18H10Br2S4, has a C-shape, with C s molecular symmetry. The dihedral angle between the planes of the dithiol and phenyl rings is 8.35 (9)°. In the crystal, molecules form helical chains along [001], the shortest interactions being π...S contacts within the helices. The intermolecular interactions were investigated by Hirshfeld surface analysis. Density functional theory (DFT) was used to calculate HOMO–LUMO energy levels of the title compound and its trans isomer.

DFT Study of Alkynyl Porphyrin Dimers and Brominated Tetraphenyl Porphyrins

1997 ◽  
Vol 479 ◽  
Author(s):  
Zhiqiang Wang ◽  
Paul Day ◽  
Ruth Pachter ◽  
Daniel G. McLean
Keyword(s):  
Density Functional ◽  
Electronic Structure Calculations ◽  
Planar Geometry ◽  
Porphyrin Ring ◽  
Functional Theory ◽  
Acetylene Group ◽  
Homo And Lumo ◽  
Homo Lumo ◽  
Structure Calculations ◽  
Porphyrin Dimers

AbstractGeometry optimizations and electronic structure calculations using Density Functional Theory (DFT) are reported for tetra-acetylene porphyrins (TAP), their dimers, and octabromotetraphenyl porphyrins (OBP). The acetylene group contributes to the π-electron conjugation along the porphyrin ring for the HOMO and LUMO, and reduces significantly the HOMO-LUMO gap. The gap is further reduced in dimers. The planar geometry of the TAP dimer has a lower energy than the non-planar one. The geometry of H2OBP is found to be non-planar, and the distortion of porphyrin ring is shown to be closely related to the HOMO-LUMO gap.

A COMBINED COMPUTATIONAL/EXPERIMENTAL STUDY OF FLUORESCENT GOLD NANOCLUSTER COMPLEXES

Nano LIFE ◽  
2010 ◽  
Vol 01 (01n02) ◽  
pp. 133-143 ◽  
Author(s):  
WEI AN ◽  
LAUREN WINTZINGER ◽  
C. HEATH TURNER ◽  
YUPING BAO
Keyword(s):  
Experimental Study ◽  
Absorption Spectra ◽  
Density Functional ◽  
Rational Design ◽  
Biological Molecules ◽  
Gold Nanocluster ◽  
Functional Theory ◽  
Homo And Lumo ◽  
Fluorescent Tags ◽  
Homo Lumo

We present a combined computational/experimental study of fluorescent Au nanocluster complexes synthesized using small biological molecules. Using density-functional theory, we calculated the binding energy, HOMO–LUMO gap, charge transfer, and bond length of the ligand– Au nanocluster systems. These calculations suggest the formation of ligand–Au nanocluster complexes. We further simulated the HOMO/LUMO states and the absorption spectra of the complexes. The HOMO and LUMO states of the complexes were confined within the Au nanoclusters, suggesting little ligand intrinsic fluorescence. The simulated absorption spectra agreed reasonably well with the experimental data. The simulation results of different systems demonstrate the strong ligand effects on the fluorescent emissions of ligand– Au nanocluster complexes. Our studies provide valuable information for the rational design of next-generation fluorescent tags.

Molecular Structure, Vibrational Spectroscopy and Homo, Lumo Studies of 4-methyl-N-(2-methylphenyl) Benzene Sulfonamide Using DFT Method

2013 ◽  
Vol 665 ◽  
pp. 101-111 ◽  
Author(s):  
K. Sarojini ◽  
H. Krishnan ◽  
Charles C. Kanagam ◽  
S. Muthu
Keyword(s):  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Structural Parameters ◽  
Dft Method ◽  
Basis Set ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Homo And Lumo ◽  
Homo Lumo ◽  
Sulfonamide Compound

The sulfonamide compound, 4-methyl-N-(2-methylphenyl) benzene sulfonamide has been synthesized and characterized by FTIR, NMR, UV-Vis, single crystal X-ray diffraction and thermal analysis. Density functional (DFT) calculations have been carried out for the title compound by performing DFT level of theory using B3LYP/6-31G (d,p) basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with the experimental IR spectra and they support each other. In addition, atomic charges, frontier molecular orbitals and molecular electrostatic potential were carried out by using density functional theory (DFT/B3LYP) 6-31G (d, p) basis set. The calculated Homo and Lumo energies show that charge transfer occur in the molecule.

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