Solvent effect and quantum chemical calculations of the electron energy levels for nitro derivatives of 2-(N-methylamino)-picolines

Add time:07/17/2019    Source:sciencedirect.com

Electronic absorption spectra of 2-(N-methylamino)-3-methyl-4-nitropyridine (M3M4NP), 2-(N-methylamino)-5-methyl-4-nitropyridine (M5M4NP), 2-(N-methylamino)-3-methyl-5-nitropyridine (M3M5NP) and 2-(N-methylamino)-5-methyl-3-nitropyridine (M5M3NP) in the ethyl alcohol, acetonitrile and n-heptane solution as well as solid state have been measured at room temperature. The influence of the solvent and substitution on polar and non-polar properties has been discussed. The results obtained by the ab initio TD DFT quantum calculations using MPW1PW91 and B3LYP functional and 6-31G(d,p) basis have been compared with that of experimental values.

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