Effect of some substitutions and solvents on the electronic spectra of some mono and di-derivatives of pyridine

Ram, K.S.; Pandey, Bhawana; Tripathi, Rajesh

doi:10.1051/jcp/1977741150

Cited by 3 publications

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“…Solvent effect: As suggested by Ram et al [19] in benzoquinone the introduction of -O= group in place of -CH in benzene exhibit a blue shift in transition 2600 Å band (n-π*). In the present study the near ultraviolet spectra of the molecule TH-1,4-QH was observed in different solvents viz.…”

Section: Uv-visible Absorption Spectramentioning

confidence: 93%

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: Uv-visible Absorption Spectramentioning

confidence: 93%