id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-330025-6vql2u75	Belova, Natalya V.	The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations	2018-03-15		.txt	text/plain	2451	152	50	title: The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations Abstract The molecular structure of 4-methylpiridine-N-oxide, 4-MePyO, has been studied by gas-phase electron diffraction monitored by mass spectrometry (GED/MS) and quantum chemical (DFT) calculations. The quantum chemical study of the substituent effect on the properties of pyridine-N-oxides has been performed for ten compounds with different substituents [18] . The comparative analysis of structural data obtained by different methods suggests that the molecular parameters of N-oxides obtained by GED [15] look rather strange. The discrepancies in molecular structure of substituted N-oxides according to GED and other methods motivated us to perform a new gas-electron diffraction study of 4-methylpyridine-N-oxide. According to quantum chemical calculations the insertion of the methyl group in para e position to the PyO has no significant effect on the structural parameters of the pyridine ring, excluding only the ipso-angle : C2C1C5, which changes from 120.6 in PyO to 115.9 in 4-MePyO (B3LYP/cc-pVTZ).	./cache/cord-330025-6vql2u75.txt	./txt/cord-330025-6vql2u75.txt