Vibrational (FT-IR, FT-Raman) and UV–Visible spectroscopic studies, HOMO–LUMO, NBO, NLO and MEP analysis of Benzyl (imino (1H-pyrazol-1-yl) methyl) carbamate using DFT calculaions

Rao, Y.B. Shankar; Prasad, M.V.S.; Sri, N. Udaya; Veeraiah, V.

doi:10.1016/j.molstruc.2015.12.008

Cited by 73 publications

(14 citation statements)

References 36 publications

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“…38 In NBO analysis large E(2) value shows intensive interaction between electron-donors and electron acceptors and therefore indicating a greater extent of conjugation in the system. 39 The intramolecular hyper-conjugative interactions are formed by the orbital overlap between bonding π(C-C) and antibonding π*(C-C) orbitals. These interactions have greater energy contributions from 10.16 to 24.25 Kcal mol -1 as depicted in Table 1.…”

Section: Natural Bond Orbital (Nbo) Analysismentioning

confidence: 99%

Molecular Structure, FT-IR, NMR (13C/1H), UV-Vis Spectroscopy and DFT Calculations on (2Z, 5Z)-3-N(4-Methoxy phenyl)-2-N'(4-methoxy phenyl imino)-5-((E)-3-(2-nitrophenyl)allylidene) thiazolidin-4-one

Rahmani¹,

Djafri²,

Chouaih³

et al. 2019

S.Afr.j.chem.

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In this study, some molecular properties of (2Z, 5Z)-3-N(4-methoxy phenyl)-2-N'(4-methoxy phenyl imino)-5-((E)-3-(2-nitrophenyl) allylidene) thiazolidin-4-one (MNTZ) are evaluated using a combination of spectroscopic characterization (FT-IR, 1 H and 13 C NMR chemical shifts) and theoretical calculations. Molecular geometry, vibrational wavenumbers, gauge-independent atomic orbital (GIAO), 1 H and 13 C chemical shift values and NBO analysis are investigated using B3LYP and PBE functionals with the 6-31G(d,p) basis set in the ground state. The calculated geometrical parameters and vibrational spectra are compared to available experimental data and each vibrational frequency is assigned on the basis of potential energy distribution (PED). The electronic transitions are calculated using time-dependent density functional theory (TDDFT). The energy band gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies are obtained by computing the frontier molecular orbitals using the B3LYP/6-31G(d,p) and PBE/6-31G(d,p) levels along with the global reactivity descriptors. Mulliken atomic charges and molecular electrostatic potential (MEP) are simulated using both functionals to find more reactive sites for electrophilic and nucleophilic attack. Finally, the thermodynamic functions (heat capacity, entropy, and enthalpy) from spectroscopic data are obtained and discussed in the range of 100-1000 K.

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Section: Natural Bond Orbital (Nbo) Analysismentioning

confidence: 99%

Molecular Structure, FT-IR, NMR (13C/1H), UV-Vis Spectroscopy and DFT Calculations on (2Z, 5Z)-3-N(4-Methoxy phenyl)-2-N'(4-methoxy phenyl imino)-5-((E)-3-(2-nitrophenyl)allylidene) thiazolidin-4-one

Rahmani¹,

Djafri²,

Chouaih³

et al. 2019

S.Afr.j.chem.

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“…This bond length has been calculated at 1.343/1.321 # A (B3LYP/HF) with 6-311þþG(d,p) and reported as 1.349 # A experimentally in our previous study. 37 By Shankar Rao et al 38 within the pyrazole ring, N-N distance has been calculated at 1.3628 # A in B3LYP/6-31G(d,p) level and experimentally reported at 1.330 # A. By Pillai et al 39 for N 0 -diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide N-N bond length has been calculated at 1.3459 # A with 6-311þþG(d,p) level and reported experimentally at 1.3411 # A.…”

Section: Geometric Structurementioning

confidence: 99%

“…These bond angle values are very close to similar molecules in the literature. [37][38][39][40] Now let us look at the C37¼O38 distance in the benzoyl group. C37¼O38 bond length has been calculated at 1.217 # A with B3LYP/6-311þþG(d,p) level and observed as 1.212 # A experimentally.…”

Section: Geometric Structurementioning

confidence: 99%

Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Sert

Gümüş

Kamaci

et al. 2017

J. Theor. Comput. Chem.

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In this present study, the experimental and theoretical vibrational frequencies of an important pharmacological molecule 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto [2,3-d] [1,3] oxazin-4-one have been researched. The experimental FT-IR and laser-Raman spectra of the title compound have been taken in the region (4000-400 cm À1 ) and (4000-100 cm À1 ), respectively. The vibrational modes and optimized structure parameters have been computed by using DFT/B3LYP methods with 6-311þþG(d,p) basis set. In our calculations, Gaussian 09W software program has been used. Assignments of theoretical vibrations have been obtained by potential energy distribution analysis using VEDA 4 software program. This program is important because it performs assignments with 10% precision. We have obtained a fairly good agreement between experimental and theoretically obtained results, and these results have supported the literature. Additionally, we have examined the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies, the other related molecular energy values, nuclear magnetic resonance ( 13 C and 1 H-proton) chemical shifts, and UV-Vis wavelengths (electronic absorption wavelengths of the title compound) by using the mentioned calculation level. The nonlinear optical properties of the title compound have also been determined by using DFT/B3LYP/6-311þþG(d,p) level.

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“…where ν 0 (cm -1 ) is the frequency, ν i is the vibrational wavenumber, h and k are Planck and Boltzman constants, T is the temperature in Kelvin, c is the speed of light, and f is the scaling factor. S i represents the Raman activities and I i represents the Raman intensities [28][29][30][31].…”

Section: Computational Proceduresmentioning

confidence: 99%

Experimental and Theoretical Investigations of Molecular Structure and Vibrational Frequencies of Hypericin Molecule

Özdemir¹,

Gökçe²

2017

Cumhuriyet Science Journal

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In the present study, vibrational analysis of hypericin molecule was experimentally performed using FT-IR spectroscopy. The molecular structure, geometric parameters, vibrational wavenumbers, molecular electrostatic potential and the highest and the lowest occupied molecular orbital analyses of hypericin molecule were theoretically obtained with Density Functional Theory. The vibrational wavenumbers were consistent with literature and the experimental data obtained in the current study.

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Vibrational (FT-IR, FT-Raman) and UV–Visible spectroscopic studies, HOMO–LUMO, NBO, NLO and MEP analysis of Benzyl (imino (1H-pyrazol-1-yl) methyl) carbamate using DFT calculaions

Cited by 73 publications

References 36 publications

Molecular Structure, FT-IR, NMR (13C/1H), UV-Vis Spectroscopy and DFT Calculations on (2Z, 5Z)-3-N(4-Methoxy phenyl)-2-N'(4-methoxy phenyl imino)-5-((E)-3-(2-nitrophenyl)allylidene) thiazolidin-4-one

Molecular Structure, FT-IR, NMR (13C/1H), UV-Vis Spectroscopy and DFT Calculations on (2Z, 5Z)-3-N(4-Methoxy phenyl)-2-N'(4-methoxy phenyl imino)-5-((E)-3-(2-nitrophenyl)allylidene) thiazolidin-4-one

Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

Experimental and Theoretical Investigations of Molecular Structure and Vibrational Frequencies of Hypericin Molecule

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