Dimeric structure and hydrogen bonds in 2-N-ethylamino-5-metyl-4-nitro-pyridine studied by XRD, IR and Raman methods and DFT calculations

Vibrational spectral analysis and first order hyperpolarizability calculations on (E)-N′-(furan-2-ylmethylene) nicotinohydrazide (F2CNH), a novel, organic, hydrozone Schiff base compound was synthesized and its structure was characterized by FT-IR, FT-Raman and UV-visible spectrum. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of F2CNH were performed on the basis of TED analysis using SQM method. Natural boding orbital (NBO) assessment has been carried out to clarify the charge transfer or conjugative interaction and delocalization of electron density within the molecule. Electronic transitions were studied employing UV-visible spectrum and the observed values were compared with theoretical values. The first order hyperpolarizability and related properties of F2NH were calculated. Besides FMO's MEP, mulliken atomic charge and various thermodynamic paramefress such as Zero-point energy, rotational constant and enthalpy were also calculated and analyzed.

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“…The N-H stretching vibrations occur in the region 3400-3200 cm -1 [38] and Ramesh babu et. al., [14] observed at 3246 cm respectively.…”

Section: N-h Vibrationsmentioning

confidence: 96%

Vibrational Spectral Analysis And First Order Hyperpolarizability Calculations On (E)-N′-(furan-2-ylmethylene)nicotinohydrazide

Bharanidharan

Saleem

Subashchandrabose

et al. 2016

JNDC

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“…In the pyridine ring, the ν(C-C) stretching vibrations are usually occur in the ranges of 1590-1640, 1560-1580 and 1470-1510 cm The νCH modes are expected to appear in the range of 3100-3000 cm -1 with multiple weak bands and the bands are not affected appreciably by the nature of the substituent's [31,32]. The νC-H vibration of the thiophen ring is observed at 3171 cm -1 in FT-IR and 3079 cm -1 in FT-Raman spectra in accordance with the literature [20][21][22].…”

Section: C=c C-c Vibrationsmentioning

confidence: 99%

“…The βC-H vibrations appear by sharp but weak to medium bands in the range 1100-1500 cm -1 and the bands are not sensitive to the nature of substitutents. The ΓC-H deformation modes are expected to appear in the range 800-1000 cm -1 [32]. , respectively [20][21][22].…”

Section: C=c C-c Vibrationsmentioning

confidence: 99%

FT-IR, FT-Raman and UV-Visible Spectral Analysis on (E)-N′-(thiophen-2-ylmethylene) Nicotinohydrazide

Bharanidharan¹,

Saleem²,

Subashch³

et al. 2017

Arch Chem Res

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“…The widely dispersed pyridine ring systems in nature include niacin, vitamin B6, nicotinamide and strychnine. Vitamin B5, vitamin B6,pyridoxal, and pyridoxamine, as well as medications like Nifedipine, Nichetamine, and Sulphapyridine, all contain the pyridine ring [5,6,7,8]. Organic light-emitting diodes (OLEDs) based on thermally activated delayed fluorescence (TADF) have been beheld as the modern millennium of the OLEDs.…”

Section: Introductionmentioning

confidence: 99%

Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile

Arulaabaranam

Muthu²,

Mani³

et al. 2021

Heliyon

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Computational calculations of 5-bromo-3-nitropyridine-2-carbonitrile (5B3N2C) on molecular structure and on energy are implemented using the 6-311þþG(d,p) basis set by DFT/B3LYP method. The UV-Vis spectrum of 5B3N2C was obtained by TD-DFT with chloroform as a solvent. The analysis of molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) were used to evaluate, the entire electron density and organic reactive sites of 5B3N2C. The electron-hole conversions were conjointly deliberated. Donor-acceptor interactions (NBO) analysis examines the intra-and intermolecular charge transfer, hyper conjugate interaction of the compound. The orbital molecular contributions are evaluated by density of states (DOS and PDOS). To discern the reactivity of the molecule, topology analyses were done. The biological prominence of the 5B3N2C molecule was investigated in a pertinent study of molecular docking with target protein 3CEJ exhibiting the centromere associated protein inhibitor property. Molecular Dynamics simulations were done to assess the stability of the complex. 5B3N2C physiochemical parameters were also compared to those of widely viable medications Ispinesib and Lonafarnib.

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Dimeric structure and hydrogen bonds in 2-N-ethylamino-5-metyl-4-nitro-pyridine studied by XRD, IR and Raman methods and DFT calculations

Cited by 22 publications

References 39 publications

Vibrational Spectral Analysis And First Order Hyperpolarizability Calculations On (E)-N′-(furan-2-ylmethylene)nicotinohydrazide

Vibrational Spectral Analysis And First Order Hyperpolarizability Calculations On (E)-N′-(furan-2-ylmethylene)nicotinohydrazide

FT-IR, FT-Raman and UV-Visible Spectral Analysis on (E)-N′-(thiophen-2-ylmethylene) Nicotinohydrazide

Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile

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