"Physico-chemical properties of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) diazonium ion: a theoretical investigation"

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NNKDI TCTT molecular orbital energies (a), molecular orbitals 46 (HOMO), 47 (LUMO) and 48 (LUMO+1) as calculated at the B3LYP/6-311G** level of theory. Click to show full abstract

NNKDI TCTT molecular orbital energies (a), molecular orbitals 46 (HOMO), 47 (LUMO) and 48 (LUMO+1) as calculated at the B3LYP/6-311G** level of theory.

Keywords: properties methylnitrosamino; chemical properties; pyridyl butanone; butanone nnk; methylnitrosamino pyridyl; physico chemical

Journal Title: RSC Advances
Year Published: 2021

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