Density functional theory studies on vibrational and electronic spectra of 2-chloro-6-methoxypyridine

Arjunan, V.; Isaac, A. Suja Ravi; Rani, T.; Mythili, C.V.; Mohan, S.

doi:10.1016/j.saa.2011.02.018

Cited by 29 publications

(7 citation statements)

References 41 publications

(54 reference statements)

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“…The presence of O‐CH3 group in the compounds usually affect the electronic distribution causing a significant contribution to the spectra and enhances the biological activity . O‐CH3 vibrations were reported in FT‐IR spectra at 1021/1017 cm ‐1 in Raman / IR spectra, respectively and 1026.98/1024.98 cm −1 in Raman / IR spectra, respectively . For the molecule under study, this vibration appeared as pure mode at 1069 cm −1 and mixed with others band at 1045 cm −1 , which are agreed with literature and also with computed values.…”

Section: Resultssupporting

confidence: 91%

Structural, Quantum Chemical and Spectroscopic Investigations on Photophysical Properties of Fluorescent Saccharide Sensor: Theoretical and Experimental Studies

et al. 2020

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Structure, Hirshfeld surface, spectra and photophysical properties of boronic acid‐based carbohydrate sensor (5‐fluoro‐2‐methoxyphenyl) boronic acid (BA8) has been reported by experimental methods (XRD/FT‐IR/UV/steady state fluorescence) and theoretically by Density functional theory (DFT) model with most accurate functionals (B3LYP/CAM−B3LYP/ M06‐2X). The comparison of theoretical and experimental data exhibited good agreement. Natural bond orbital (NBO) and frontier molecular orbitals (FMOs) have been analysed. The sensing ability of the compound with carbohydrates (D‐glucose and D‐fructose) were studied by UV/fluorescence spectra. The variation of absorbance and fluorescence on pH was rationale with the estimated acid‐base dissociation constants (pKa). Quantum yield (Φ) and fluorescence lifetimes (τ) for the compound and its esters with sugars were calculated. The results of absorbance, fluorescence measurements and calculated photophysical properties indicated fairly selectivity of BA8 with fructose more than the glucose, which is ascertained from both experimental and theoretical results.

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Section: Resultssupporting

confidence: 91%

Structural, Quantum Chemical and Spectroscopic Investigations on Photophysical Properties of Fluorescent Saccharide Sensor: Theoretical and Experimental Studies

et al. 2020

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“…Time-dependent density functional theory (TDDFT) [17] excited-state calculations were determined both in gas phase and in DMF solution. The polarizable continuum model (PCM) [18] was used to calculate the excitation energy considering the solvent effect. All calculations were performed using Gaussian 09W program package [19].…”

Section: Methods Of Calculationmentioning

confidence: 99%

Synthesis, structural characterization and theoretical approach of 3-(2,6-dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine

Zhang

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…From the structural data, it was observed that the calculated C-C bond distances of the ring carbon atoms and the C-H bond lengths were consistent with the literature values except for C3-C4 bond. 17 The substitution of methoxy and amino groups were responsible for the elongation of C3-C4 bond. C4-O16 bond length also got elongated (1.37 Å compared to the normal bond length of 1.347 Å) 17 which might be due to the presence of intramolecular hydrogen bond with the adjacent amino group.…”

Section: Structural Propertiesmentioning

confidence: 99%

“…17 The substitution of methoxy and amino groups were responsible for the elongation of C3-C4 bond. C4-O16 bond length also got elongated (1.37 Å compared to the normal bond length of 1.347 Å) 17 which might be due to the presence of intramolecular hydrogen bond with the adjacent amino group. The distortion in the symmetry of the ring is caused by intra molecular hydrogen bond.…”

Section: Structural Propertiesmentioning

confidence: 99%

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Structural, intramolecular hydrogen bonding and vibrational studies on 3-amino-4-methoxy benzamide using density functional theory

Subhapriya¹,

Kalyanaraman²,

Gandhimathi³

et al. 2017

J Chem Sci

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An extensive theoretical study on the molecular structure and vibrational analysis of 3-amino-4methoxy benzamide (3A4MBA) was undertaken using density functional theoretical (DFT) method. The possibility of formation of intramolecular hydrogen bonding was identified from structural parameter analysis and confirmed with the natural bond orbital (NBO), molecular electrostatic potential (MEP) and natural charge analysis. The harmonic oscillator model of aromaticity (HOMA) index elucidated the impact of hydrogen bonding in the ring. Intramolecular hydrogen bonding energy has been calculated from topological study. The low wavenumber vibrational modes obtained from experimental FT-Raman spectrum also supported the presence of hydrogen bonding. Bands are assigned for vibrational frequencies using DFT/B3LYP/6-311++G** level of theory.

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Density functional theory studies on vibrational and electronic spectra of 2-chloro-6-methoxypyridine

Cited by 29 publications

References 41 publications

Structural, Quantum Chemical and Spectroscopic Investigations on Photophysical Properties of Fluorescent Saccharide Sensor: Theoretical and Experimental Studies

Structural, Quantum Chemical and Spectroscopic Investigations on Photophysical Properties of Fluorescent Saccharide Sensor: Theoretical and Experimental Studies

Synthesis, structural characterization and theoretical approach of 3-(2,6-dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine

Structural, intramolecular hydrogen bonding and vibrational studies on 3-amino-4-methoxy benzamide using density functional theory

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