The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory

Karabacak, M.; Çalışır, Zühre; Kurt, Mustafa; Kose, Etem; Ataç, Ahmet

doi:10.1016/j.saa.2015.09.007

Cited by 13 publications

(3 citation statements)

References 66 publications

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“…Additionally, there are also C=N peaks belonging to the hydrazone group in this structure. The C=N vibration peaks are recorded at 1030-1590 cm −1 in FTRaman and 1030-1600 cm −1 in FTIR in the literature [ 49 , 50 ]. The stretching vibration of C=N groups were observed at 1030, 1239, 1589 cm −1 in FTIR and 1031, 1257, 1590 cm −1 in FTRaman and scaled calculated bands at 1045, 1216, 1264, 1319, 1437, 1504, 1554, 1601 cm −1 for CCPEHP molecule.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2

Topal

Zorlu

Karapınar

2021

Journal of Molecular Structure

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The characterization and synthesis of 3-chloro-2-{(2E)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl}pyridine (CCPEHP) was investigated in our study. Mass and UV-visible spectra were recorded in chloroform solvent. The CCPEHP molecule containing pyridine and chlorophenyl rings and hydrazone group crystallized in the triclinic system and P-1 space group. FTRaman and FTIR spectra were performed in the solid state. The optimized geometry of CCPEHP was computed by DFT/B3LYP method with 6-311G (d, p) and 6-31G (d, p) levels. The computed vibrational analysis, electronic absorption spectrum, electronic properties, molecular electrostatic potential, natural bond orbitals analysis and other calculated structural parameters were determined by using the DFT/B3LYP/6-31G (d, p) basis set. The correlation of fundamental modes of the compound and the complete vibrational assignments analysis were studied. The strong and weak contacts were identified by using Hirshfeld surface analysis. The molecular modeling results showed that CCPEHP structure strongly binds to COVID-19 main protease by relative binding affinity of -6.4 kcal/mol.

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Section: Resultsmentioning

confidence: 99%

Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2

Topal

Zorlu

Karapınar

2021

Journal of Molecular Structure

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“…MEP is very useful in non-covalent interactions and especially in identifying hydrogen bonds (H bonds). Analysis of 2D or 3D maps of MEP helps to identify sensitive areas in the area around the molecular system that may interact with the proton [23]. In the mentioned 3D MEP surfaces maps, different regions of the molecule are shown with different colors (orange, yellow, green, light blue) in the red-blue range.…”

Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

Investigation Of Spectroscopic And Electronic Properties Of Some Schiff Basesderived From 2-Hydroxy-3-Methoxy-5-Nitrobenzaldehyde By Dft Method

Saadallah,

Alyar,

Alyar

2023

Molecular Sciences and Applications

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In this study, the theoretical spectroscopic and some electronic properties of MMP and FMP compounds were investigated and the obtained theoretical results were compared with some experimental values. For this purpose, firstly, MMP and FMP compounds were optimized by DFT method using the B3LYP functional and the 6-311G++(d,p) basis set. With the help of the optimized structure obtained, the chemical shift values of H-NMR and 13C-NMR were calculated in the gas phase by the Gaussian G09 (Linux) and Gauss View 5.0 programs according to the GIAO method. According to the results obtained, it was seen that the theoretical values were compatible with the experimental values. In the theoretical part of the study, the IR frequency values of the studied compounds were calculated using the same method and basis set, and vibration frequencies were marked. Finally, the nonlinear optical properties of the compounds of interest; Polarizability and hyperpolarizability values were calculated by making polar calculations in the single point energy calculation. As a result of the calculations, the energy band gaps between the HOMO and LUMO orbitals of MMP and FMP are 1.34 eV and 3.64 eV. First static hyperpolarizability of MMP and FMP were found as 29273.7 x10-33 and 26500.5 x10-33 esu, repectively.

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“…The geometric and spectroscopic investigations, such as frequency, UV-vis and NMR data provide valuable information regarding the structure and conformation of molecules [16]. Polarizability and first order hyper-polarizability provide information about nonlinear optical (NLO) properties of a material [17]. Charge distribution analysis, absorption-emission characteristics and thermal properties, along with the molecular electrostatic potential surface analysis, give a clear understanding of the structural, reactivity and spectral characteristics of the molecule under study [18].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, solvatochromism, electronic structure and nonlinear optic properties of quinolin-8-yl 2-hydroxybenzoate

Gümüş

Sıdır

et al. 2018

Maced. J. Chem. Chem. Eng.

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Quinolin-8-yl-2-hydroxybenzoate (abbreviated as QHB) was synthesized and investigated both experimentally and theoretically to obtain its physical and electronic properties. The electronic structure and spectral behavior have been determined by using UV-vis absorption and fluorescence spectra in different 11 polarity solvent medium. The absorption band observed at 306 nm-308 nm is found to having mix of π-π* and n-π* electronic transitions due to its geometrical structure in the solution phase. Solvatochromism of QHB is investigated by using Kamlet-Taft and Catalan methods based on the linear solvation energy relationships (LSER). Kamlet-Taft solvatochromic model indicates that spectral shifts of absorption and fluorescence spectra are effectively controlled by dispersion-polarization forces which describe the non-specific interactions. Solvatochromic model of Catalan designates that solute-solvent interaction is governed by solvent polarity in the absorption spectra and by solvent acidity in the fluorescence spectra. Non-specific interactions have greater effect on fluorescence spectra compared to absorption spectra. Computational calculations were performed by the application of B3LYP/6-311+(d,p) level of theory. Conformational analysis is performed for QHB and five staggered conformers are observed on torsional potential energy surfaces. Accordingly, the most stable conformer is found as involving intra-molecular hydrogen bonding. The geometry of the other conformers indicates that the absence of hydrogen bonding gives rise to relatively higher energy. Frontier molecular orbitals (HOMO, LUMO) and non-linear optical (NLO) parameters have been calculated by B3LYP/6-311+(d,p) level of theory. Theoretical UV spectra both in gas and solution phases have also been investigated by TDDFT-CAM-B3LYP/6-311+(d,p) level of theory.

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The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory

Cited by 13 publications

References 66 publications

Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2

Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2

Investigation Of Spectroscopic And Electronic Properties Of Some Schiff Basesderived From 2-Hydroxy-3-Methoxy-5-Nitrobenzaldehyde By Dft Method

Synthesis, solvatochromism, electronic structure and nonlinear optic properties of quinolin-8-yl 2-hydroxybenzoate

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