Spectroscopic studies (FTIR, FT-Raman and UV), potential energy surface scan, normal coordinate analysis and NBO analysis of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl) piperidine-3,4,5-triol by DFT methods

Paulraj, E. Isac; Muthu, S.

doi:10.1016/j.saa.2013.01.061

Cited by 68 publications

(10 citation statements)

References 47 publications

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“…for the TD‐DFT/PBEPBE/6‐311+G(d,p) method, respectively. These peaks arise due to the electronic transitions from a lone pair of electron present in the electronegative atoms to the π electrons of the pyridine ring, which is assigned to n →π* electronic transition.…”

Section: Resultsmentioning

confidence: 99%

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Spectroscopic, Hirshfeld Surface Analysis, and Molecular Docking Studies on Potent Anti‐Inflammatory and Analgesic Activity Methyl 3‐methyl‐2‐((pyridin‐2‐ylcarbonyl)amino)Benzoate

Eşme

2020

ChemistrySelect

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The spectral analysis of methyl 3‐methyl‐2‐((pyridin‐2‐ylcarbonyl)amino)benzoate (L1) is investigated using the FT‐IR, 1H and 13C NMR and UV‐Vis analysis using the DFT methods (B3LYP and PBEPBE) with the 6‐311+G(d,p) basis set. The Hirshfeld and fingerprint analyses were used to investigate the intermolecular interactions in the crystal structure. The vibrational wavenumbers were fulfilled in the form of potential energy distribution. The absorption wavelengths, excitation energies, and oscillator strengths for the UV‐Vis were performed by the TD‐DFT calculations in the gas phase and DMSO, chloroform solvents with the major contributions to the electronic transitions. The chemical shifts values of the NMR in CDCl3 solvent were computed using the gauge independent atomic orbital (GIAO) method and compared with the experimental data. The NLO properties such as mean polarizability, the anisotropy of the polarizability and the mean first‐order hyperpolarizability were computed by using the finite field method. The high β values (2.617×10−30 and 6.481×10−30 esu using the B3LYP and PBEPBE) indicate that a title compound is an attractive object for NLO properties. Reduced density gradient was also given to study the weak interaction, strong attraction, and strong repulsion interactions of the molecule. Molecular docking studies with different receptors (3IX3, 3UW8, and 1P93) have been performed to demonstrate that L1 has good anti‐inflammatory and analgesic activity.

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Section: Resultsmentioning

confidence: 99%

“…Single peaks were calculated for L1 in the gas and DMSO, chloroform as solvents at 304. 17 [52] which is assigned to n!π* electronic transition.…”

Section: Fmo and Ultraviolet-visible Spectral Analysismentioning

confidence: 99%

Spectroscopic, Hirshfeld Surface Analysis, and Molecular Docking Studies on Potent Anti‐Inflammatory and Analgesic Activity Methyl 3‐methyl‐2‐((pyridin‐2‐ylcarbonyl)amino)Benzoate

Eşme

2020

ChemistrySelect

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“…employed in the current work have been used in many previous theoretical studies [18][19][20][21][22][23][24][25][26][27][28][29][30][31][32].…”

Section: Computational Detailsmentioning

confidence: 99%

Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one

Sert

Ucun

El‐Hiti

et al. 2016

Journal of Spectroscopy

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The theoretical and experimental vibrational frequencies of 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) were investigated. The experimental Laser-Raman spectrum (4000–100 cm−1) and FT-IR spectrum (4000–400 cm−1) of the newly synthesized compound were recorded in the solid phase. Both the theoretical vibrational frequencies and the optimized geometric parameters such as bond lengths and bond angles have for the first time been calculated using density functional theory (DFT/B3LYP and DFT/M06-2X) quantum chemical methods with the 6-311++G(d,p) basis set using Gaussian 03 software. The vibrational frequencies were assigned with the help of potential energy distribution (PED) analysis using VEDA 4 software. The calculated vibrational frequencies and the optimized geometric parameters were found to be in good agreement with the corresponding reported experimental data. Also, the energies of the lowest unoccupied molecular orbital (LUMO), highest occupied molecular orbital (HOMO), and other related molecular energies for 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) have been investigated using the same computational methods.

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“…M05-2X and M06-2X are claimed to capture ''medium-range'' electron correlation; however, the ''long-range'' electron correlation neglected by these functionals can also be important in the binding of non-covalent complex. Also, these methods have been used in numerous theoretical studies, recently [22][23][24][25][26][27][28].…”

Section: Computational Detailsmentioning

confidence: 99%

FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid

Sert

Mahendra

Keskinoğlu

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Spectroscopic studies (FTIR, FT-Raman and UV), potential energy surface scan, normal coordinate analysis and NBO analysis of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl) piperidine-3,4,5-triol by DFT methods

Cited by 68 publications

References 47 publications

Spectroscopic, Hirshfeld Surface Analysis, and Molecular Docking Studies on Potent Anti‐Inflammatory and Analgesic Activity Methyl 3‐methyl‐2‐((pyridin‐2‐ylcarbonyl)amino)Benzoate

Spectroscopic, Hirshfeld Surface Analysis, and Molecular Docking Studies on Potent Anti‐Inflammatory and Analgesic Activity Methyl 3‐methyl‐2‐((pyridin‐2‐ylcarbonyl)amino)Benzoate

Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one

FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid

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