Study of the electronic and vibrational spectra of 2-chloro-6-methoxypyridine

Medhi, R.N.; Barman, Rina; Medhi, K.C.; Jois, S. S.

doi:10.1016/s1386-1425(97)00250-3

Cited by 5 publications

(1 citation statement)

References 23 publications

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“…In extension of the earlier works on the ultraviolet absorption spectra of some substituted compounds of benzene [5][6][7][8][9][10][11][12][13], the present investigation is confined to the study of the UV absorption spectrum of tetrahydroxy-1,4-quinone hydrate (TH-…”

Section: Introductionmentioning

confidence: 99%

Ultraviolet Absorption Spectra, Solvent Effect and Non-Linear Optical Properties of Tetrahydroxy-1,4-quinone Hydrate by Hartee-Fock and Density Functional Theory

Kumar¹,

Surbhi²,

Yadav³

2017

Asian J. Chem.

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In present work, the ultraviolet absorption spectrum of tetrahydroxy-1,4-quinone hydrate (TH,1,4-QH) has been carried out experimentally (in water, methanol dimethyl sulfoxide, acetonitrile and chloroform) and theoretically in the range 3500-2300 cm -1 in the solution phase. Predicted electronic absorption spectra from time dependent density functional theory (TD-DFT) calculation have been analyzed and compared with the experimental UV-visible spectrum. The effects of hydroxy group substituent in benzoquinone ring have been analyzed. The electronic properties such as excitation energy, wavelength corresponding to absorption maxima (λmax), oscillator strength (f), HOMO and LUMO energies are calculated by time-dependent density functional theory (TD-DFT) using HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) as basis sets. The electric dipole moment (µ), α (polarizability) and β (first hyperpolarizability) have been computed to evaluate the NLO (non-linear optical) response of the investigated compound by Hartree-Fock (HF) and density functional theory (DFT) with B3LYP basis sets. Mulliken atomic charges of the atoms are calculated by DFT (B3LYP). In addition natural bond orbital (NBO) analysis has been done using TD-DFT with B3LYP/6-311++G(d,p) basis sets.

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Section: Introductionmentioning

confidence: 99%

Ultraviolet Absorption Spectra, Solvent Effect and Non-Linear Optical Properties of Tetrahydroxy-1,4-quinone Hydrate by Hartee-Fock and Density Functional Theory

Kumar¹,

Surbhi²,

Yadav³

2017

Asian J. Chem.

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Spectral investigations on 2,3-bis(chloromethyl)-1,4- anthraquinone: solvent effects and host–guest interactions

et al. 2006

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Solvent effects on 2,3-bis(chloromethyl)-1,4-anthraquinone (DCMAQ) and the molecular recognition of DCMAQ in calix[8]arene were investigated using optical absorption and fluorescence emission techniques. Optical absorption spectra show n-->pi(*) band in 350-500 nm region. It also indicates that the dipole-dipole interaction and solvent reorganization energies are responsible for the observed features in different solvents. The observed quantum yield of DCMAQ in different solvents is due to the formation of intermolecular hydrogen bond and reorientation of solvent molecule in the excited state of DCMAQ. Excited state dipole moment of DCMAQ is calculated by solvatochromic data and it shows a higher excited state dipole moment than ground state dipole moment. Optical absorption and fluorescence studies of DCMAQ in calix[8]arene elucidate the evidence for the formation of complex between DCMAQ and calix[8]arene. The inclusion ratios and inclusion constant of the host-guest complexes are also determined.

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Spectral Investigations of Solvatochromism and Preferential Solvation on 1,4-Dihydroxy-2,3-Dimethyl-9,10-Anthraquinone

et al. 2008

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Solvatochromic and preferential solvation of 1,4-dihydroxy-2,3-dimethyl-9,10-anthraquinone (DHDMAQ) have been investigated using optical absorption and fluorescence emission techniques. Optical absorption spectra of DHDMAQ in different solvents show the intra molecular charge transfer band in the region 400-550 nm. The observed blue shift with solvent polarity indicates the delocalisation of the excited state, owing to reduction in quasiaromaticity of the chelate rings formed by intra molecular hydrogen bonds, due to electrostatic or hydrogen bonding interaction. This is also confirmed by the observed low oscillator strength and the transition dipole moment. The observed quantum yield of DHDMAQ in different solvents is due to the inter molecular hydrogen bond in the excited state in addition to the intra molecular hydrogen bond. It also reveals from the low oscillator strength, which indicates that the radiative decay is low. Excited state dipole moment of DHDMAQ is calculated by solvatochromic data and it shows a lower value than ground state dipole moment. The preferential solvation parameter shows that in dimethyl formamide (DMF)+ethanol mixture, the DHDMAQ is preferentially solvated by ethanol in DMF rich region and by DMF in ethanol rich region. In the case of DMF+dichloromethane mixture DHDMAQ is preferentially solvated by DMF.

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Study of the electronic and vibrational spectra of 2-chloro-6-methoxypyridine

Cited by 5 publications

References 23 publications

Ultraviolet Absorption Spectra, Solvent Effect and Non-Linear Optical Properties of Tetrahydroxy-1,4-quinone Hydrate by Hartee-Fock and Density Functional Theory

Ultraviolet Absorption Spectra, Solvent Effect and Non-Linear Optical Properties of Tetrahydroxy-1,4-quinone Hydrate by Hartee-Fock and Density Functional Theory

Spectral investigations on 2,3-bis(chloromethyl)-1,4- anthraquinone: solvent effects and host–guest interactions

Spectral Investigations of Solvatochromism and Preferential Solvation on 1,4-Dihydroxy-2,3-Dimethyl-9,10-Anthraquinone

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