Molecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-methoxyphenyl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

The title compounds, C24H18O2 and C24H17FO2, were synthesized using the Claisen–Schmidt condensation method and characterized by UV–Vis spectroscopy. Weak intermolecular C—H...O, C—H...π and π–π hydrogen-bonding interactions help to stabilize the crystal structures of both compounds. The geometrical parameters obtained from the molecular structure were optimized using density functional theory (DFT) calculations at the B3LYP/6–311++G(d,p) level, showing a good correlation with the experimental results. The small HOMO–LUMO energy gaps of 3.11 and 3.07 eV enhances the non-linear responses of these molecular systems.

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Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

Macedonian Journal of Chemistry and Chemical Engineering ◽

10.20450/mjcce.2016.836 ◽

2016 ◽

Vol 35 (2) ◽

pp. 169

Author(s):

Ufuk Çoruh ◽

Reşat Ustabaş ◽

Hakkı Türker Akçay ◽

Emra Menteşe ◽

Ezequiel M. Vazquez Lopez

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Basis Set ◽

Geometrical Parameters ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray ◽

Ft Ir ◽

Experimental And Theoretical Studies ◽

Homo Lumo

In this study, 4-[(4-methyl-5-phenyl-4<em>H</em>-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile was synthesized and its molecular structure was characterized by means of FT-IR and X-ray diffraction methods. The crystal is monoclinic and belongs to the P21/n space group. There are three weak intermolecular C-H…N type hydrogen bonds in the molecular structure. The geometrical parameters, vibration frequencies, HOMO–LUMO energies, and molecular electrostatic potential (MEP) map of the compound (3) in ground state were calculated by using density functional theory (DFT/B3LYP) with the 6-311G(d) basis set. Calculated geometrical parameters were compared with X-ray diffraction geometric parameters. On the other hand, theoretical and experimental FT-IR results were also compared.

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The effect of the fused-ring substituent on anthracene chalcones: crystal structural and DFT studies of 1-(anthracen-9-yl)-3-(naphthalen-2-yl)prop-2-en-1-one and 1-(anthracen-9-yl)-3-(pyren-1-yl)prop-2-en-1-one

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989018005467 ◽

2018 ◽

Vol 74 (5) ◽

pp. 650-655 ◽

Cited By ~ 5

Author(s):

Dian Alwani Zainuri ◽

Ibrahim Abdul Razak ◽

Suhana Arshad

Keyword(s):

Density Functional ◽

Energy Gap ◽

Basis Set ◽

Geometrical Parameters ◽

Quantum Chemical Analysis ◽

Functional Theory ◽

Intermolecular Contacts ◽

Fused Ring ◽

Crystal Structural ◽

Homo Lumo

The title chalcone compounds, C27H18O (I) and C33H20O (II), were synthesized using a Claisen–Schmidt condensation. Both compounds display an s-trans configuration of the enone moiety. The crystal structures feature intermolecular C—H...O and C—H...π interactions. Quantum chemical analysis of density functional theory (DFT) with a B3LYP/6–311++G(d,p) basis set has been employed to study the structural properties of the compound. The effect of the intermolecular interactions in the solid state are responsible for the differences between the experimental and theoretical optimized geometrical parameters. The small HOMO–LUMO energy gap in (I) (exp : 3.18 eV and DFT: 3.15 eV) and (II) (exp : 2.76 eV and DFT: 2.95 eV) indicates the suitability of these compounds for optoelectronic applications. The intermolecular contacts and weak contributions to the supramolecular stabilization are analysed using Hirshfeld surface analysis.

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

Journal of Porphyrins and Phthalocyanines ◽

10.1142/s1088424619501566 ◽

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.

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Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.008 ◽

2015 ◽

Vol 136 ◽

pp. 1227-1242 ◽

Cited By ~ 36

Author(s):

Noureddine Issaoui ◽

Houcine Ghalla ◽

S. Muthu ◽

H.T. Flakus ◽

Brahim Oujia

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Hartree Fock ◽

Homo Lumo

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Molecular structure, Vibrational assignment, HOMO-LUMO and Mulliken analysis of 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole(AMPATOB)

Green Chemistry & Technology Letters ◽

10.18510/gctl.2016.218 ◽

2016 ◽

Vol 2 (1) ◽

pp. 38

Author(s):

Dr A Yardily

Keyword(s):

Molecular Structure ◽

Mass Spectra ◽

Density Functional ◽

Dft Method ◽

Dihedral Angles ◽

Atomic Charges ◽

Vibrational Assignment ◽

Functional Theory ◽

Wave Numbers ◽

Homo Lumo

The compound 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole (AMPATOB) was prepared from 1-(4-methylphenyl)-3-(N-nitroamidino)thiourea and 2-(2-bromoacetyl)benzothiazole in the presence of triethylamine and characterised by FTIR, NMR and mass spectra. The geometry of the molecule was investigated and optimized with the help of B3LYP/ 6-31G density functional theory (DFT) method using Gaussian 09 software package.The calculated geometries such as bond lengths, bond angles, dihedral angles, atomic charges, harmonic vibrational wave numbers and intensities of vibrational bonds of the titled compound were investigated. The experimental 1H NMR and IR spectrum was compared with theoretical value. The molecule consists of three ring systems, all are lying in one plane.

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Crystal structure and DFT study of a zinc xanthate complex

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989019013148 ◽

2019 ◽

Vol 75 (11) ◽

pp. 1582-1585 ◽

Cited By ~ 2

Author(s):

Adnan M. Qadir ◽

Sevgi Kansiz ◽

Necmi Dege ◽

Georgina M. Rosair ◽

Igor O. Fritsky

Keyword(s):

Molecular Structure ◽

Electrostatic Potential ◽

Density Functional ◽

Molecular Electrostatic Potential ◽

Energy Gap ◽

Three Dimensional ◽

Intramolecular Interactions ◽

Lumo Energy ◽

Functional Theory ◽

Homo Lumo

In the title compound, bis(2-methoxyethyl xanthato-κS)(N,N,N′,N′-tetramethylethylenediamine-κ2 N,N′)zinc(II) acetone hemisolvate, [Zn(C4H7O2S2)2(C6H16N2)]·0.5C3H6O, the ZnII ion is coordinated by two N atoms of the N,N,N′,N′-tetramethylethylenediamine ligand and two S atoms from two 2-methoxyethyl xanthate ligands. The amine ligand is disordered over two orientations and was modelled with refined occupancies of 0.538 (6) and 0.462 (6). The molecular structure features two C—H...O and two C—H...S intramolecular interactions. In the crystal, molecules are linked by weak C—H...O and C—H...S hydrogen bonds, forming a three-dimensional supramolecular architecture. The molecular structure was optimized using density functional theory (DFT) at the B3LYP/6–311 G(d,p) level. The smallest HOMO–LUMO energy gap (3.19 eV) indicates the suitability of this crystal for optoelectronic applications. The molecular electrostatic potential (MEP) further identifies the positive, negative and neutral electrostatic potential regions of the molecules. Half a molecule of disordered acetone was removed with the solvent-mask procedure in OLEX2 [Dolomanov et al. (2009). J. Appl. Cryst. 42, 339–341] and this contribition is included in the formula.

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Structural, vibrational (FTIR and FT-Raman), NMR, UV–vis spectral analysis, and DFT study of 2-(6-oxo-2-thioxotetrahydropyrimidin-4(1H)-ylidene) hydrazine carboxamide

Canadian Journal of Chemistry ◽

10.1139/cjc-2016-0655 ◽

2017 ◽

Vol 95 (5) ◽

pp. 580-589 ◽

Cited By ~ 1

Author(s):

N. Kalaiarasi ◽

S. Manivarman

Keyword(s):

Density Functional ◽

Nbo Analysis ◽

Basis Set ◽

Geometrical Parameters ◽

Mulliken Population ◽

Functional Theory ◽

Charge Delocalization ◽

Homo Lumo ◽

Spectral Characterizations ◽

Ft Raman

Vibrational and spectral characterizations of 2-(6-oxo-2-thioxo tetrahydro pyrimidin-4(1h)-ylidene) hydrazine carboxamide (OTHHPYHC) were experimentally presented for the ground state using FTIR and FT-Raman and theoretically presented by density functional theory (DFT) using B3LYP correlation function with the basis set 6-31G(d,p). The geometrical parameters, energies, and wavenumbers have been obtained. The fundamental assignments were performed on the basis of total energy distribution. The first order hyperpolarizability (β0) and relative properties (β, α0, and Δα) were calculated using B3LYP/6-31G(d, p) method. Solidity of the molecule due to hyperconjugative interactions and charge delocalization has been analysed using natural bond orbital (NBO) analysis. The charge distribution and electron transfer from bonding to antibonding orbitals and electron density in the σ* and π* antibonding orbitals confirms interaction within the molecule. In addition to this, Mulliken population and HOMO–LUMO analysis have been used to support the information of structural properties.

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