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- W2532932064 abstract "In the present work, the ultraviolet absorption spectrum of 2,6-dichloro-3-nitro pyridine (2,6,3 DCNP) has been carried out experimentally (in water, n-hexane, ethanol, methanol and Mgo) and theoretically (in water, ethanol and methanol) in the range 3500–2300 cm−1 in the solution phase. Predicted electronic absorption spectra from time dependent density functional theory density functional theory (TD-DFT) calculation have been analyzed and compared with the experimental UV–Vis spectrum. The effects of chloro and nitro group substituent in pyridine ring have been analyzed. The electronic properties such as excitation energy, wavelength corresponding to absorption maxima (left( {lambda_{max} } right)), 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. In addition Mulliken atomic charges of the atoms are also calculated." @default.
- W2532932064 created "2016-10-28" @default.
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- W2532932064 date "2016-10-21" @default.
- W2532932064 modified "2023-09-22" @default.
- W2532932064 title "Solvent Effect on Electronic Transitions, Homo Lumo Analysis of 2,6-Dichloro-3-Nitro Pyridine Under Hartee-Fock and Density Functional Theory" @default.
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- W2532932064 doi "https://doi.org/10.1007/978-3-319-29096-6_66" @default.
- W2532932064 hasPublicationYear "2016" @default.
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