Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method

Muthu, S.; Maheswari, J. Uma

doi:10.1016/j.saa.2012.02.056

Cited by 157 publications

(33 citation statements)

References 39 publications

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“…In FT-IR and FT-Raman bands observed at 3100, 3080, 3060 cm À1 and 3100, 3090, 3076 cm À1 respectively are assigned to the CAH stretching vibrations of 25N2LCPA. The in-plane-bending vibrations normally appear in the range 1000-1300 cm À1 [42]. In this study, the CAH in-plane-bending vibrations are assigned to 1050, 1020 cm À1 in FT-IR and 1042, 1026, 1000 cm À1 in FT-Raman spectra.…”

Section: Ch and Methyl Vibrationsmentioning

confidence: 52%

DFT electronic structure calculations, spectroscopic studies, and normal coordinate analysis of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate

Muthu

Elamuruguporchelvi²,

Varghese

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Section: Ch and Methyl Vibrationsmentioning

confidence: 52%

DFT electronic structure calculations, spectroscopic studies, and normal coordinate analysis of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate

Muthu

Elamuruguporchelvi²,

Varghese

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…Natural bond orbital analysis is an efficient method for studying intra- and intermolecular bonding and interaction among bonds, and provides a convenient basis to probe charge transfer or conjugative interaction [ 49 ]. The NBO approach describes the bonding anti-bonding interaction quantitatively and is expressed by means of second-order perturbation interaction energy E (2) [ 50 – 53 ].…”

Section: Resultsmentioning

confidence: 99%

Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; a combined experimental and theoretical insight

Al‐Zahrani

Arshad

Asiri

et al. 2016

Chemistry Central Journal

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BackgroundDonor acceptor moieties connected through π-conjugated bridges i.e. D-π-A, in order to facilitate the electron/charge transfer phenomenon, have wide range of applications. Many classes of organic compounds, such as cyanine, coumarin carbazole, indoline, perylene, phenothiazine, triphenylamine, tetrahydroquinoline and pyrrole can act as charge transfer materials. Phenothiazines have been extensively studied as electron donor candidates due to their potential applications as electrochemical, photovoltaic, photo-physical and DSSC materials.ResultsTwo phenothiazine derivatives, 2-((10-hexyl-10H-phenothiazin-3-yl)methylene)malononitrile (3a) and 2-((10-octyl-10H-phenothiazin-3-yl)methylene)malononitrile (3b) have been synthesized in good yields and characterized by various spectroscopic techniques like FT-IR, UV–vis, 1H-NMR, 13C-NMR, and finally confirmed by single crystal X-ray diffraction studies. Density functional theory (DFT) calculations have been performed to compare the theoretical results with the experimental and to probe structural properties. In order to investigate the excited state stabilities the absorption studies have been carried out experimentally as well as theoretically.ConclusionsCompound 3a crystallises as monoclinic, P2 (1)/a and 3b as P-1. The X-ray crystal structures reveal that asymmetric unit contains one independent molecule in 3a, whereas 3b exhibits a very interesting behavior in having a higher Z value of 8 and four independent molecules in its asymmetric unit. The molecular electrostatic potential (MEP) mapped over the entire stabilized geometries of the molecules indicates the potential sites for chemical reactivities. Furthermore, high first hyperpolarizability values entitle these compounds as potential candidates in photonic applications.Graphical abstractPhenothiazines; a comparison of experimental and theoretical analysisElectronic supplementary materialThe online version of this article (doi:10.1186/s13065-016-0158-z) contains supplementary material, which is available to authorized users.

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“…The C-H in-plane bending vibrations appear in the region 1500-1100 cm −1 , while the C-H out-of-plane vibrations lie in the region 1000-750 cm −1 [41,42]. In the title compound, the calculated C-H in-plane bending vibrations frequencies using the B3LYP, B3PW91, and BPV86 levels with 6…”

Section: C-h Vibrationsmentioning

confidence: 99%

Theoretical Investigation on the Molecular Structure, Electronic, Spectroscopic Studies and Nonlinear Optical Properties of 5-bromo-1-(2-cyano-pyridin-4-yl)-1H-indazole-3-carboxylic acid diethylamide: a DFT and TD-DFT Study

Eşme

2019

Acta Phys. Pol. A

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The optimized structural parameters (bond lengths and bond angles), electronic, NLO, and spectroscopic properties (FT-IR, UV 1 H and 13 C NMR) of 5-bromo-1-(2-cyano-pyridin-4-yl)-1H-indazole-3-carboxylic acid diethylamide were investigated by the B3LYP, B3PW91, and BPV86 level of theory with the 6-311++G(d,p) basis set and were compared with the experimental values. The characterization of the covalent bond was carried out with the Wiberg bond indices (WBIs) derived through the natural bond orbital analysis. The complete vibrational frequencies have been made on the basis of the potential energy distribution (PED) obtained by the Vibrational Energy Distribution Analysis 4 (VEDA4) program. Moreover, the electronic properties, such as the energies of the frontier molecular orbitals (HOMO and LUMO), energy gap (∆ELUMO−HOMO), global reactivity descriptors (global hardness, global softness, chemical potential, and electrophilicity index), absorption wavelengths (λ), excitation energies (E) and oscillator strengths (f) were performed by the time-dependent density functional theory (TD-DFT) in the chloroform solvent and gas phase. The major contributions to the electronic transitions for the UV-Vis analysis were obtained using the Gauss-Sum 2.2 program Solvent effects on NMR tensors of the title compound have been investigated at the B3LYP, B3PW91, and BPV86 levels using the chloroform solvent and gas phase The weak interaction (Van der Waals), strong attraction (hydrogen bond) and strong repulsion (steric effect) in the title compound were analyzed via the reduced density gradient (RDG) analysis using Multiwfn software.

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Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method

Cited by 157 publications

References 39 publications

DFT electronic structure calculations, spectroscopic studies, and normal coordinate analysis of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate

DFT electronic structure calculations, spectroscopic studies, and normal coordinate analysis of 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate

Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; a combined experimental and theoretical insight

Theoretical Investigation on the Molecular Structure, Electronic, Spectroscopic Studies and Nonlinear Optical Properties of 5-bromo-1-(2-cyano-pyridin-4-yl)-1H-indazole-3-carboxylic acid diethylamide: a DFT and TD-DFT Study

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