id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-281464-15ld7knm	Belova, Natalya V.	Molecular structure and electron distribution of 4-nitropyridine N-oxide: Experimental and theoretical study of substituent effects	2020-05-17		.txt	text/plain	4155	258	55	The molecular structure of 4-nitropyridine N-oxide, 4-NO(2)-PyO, has been determined by gas-phase electron diffraction monitored by mass spectrometry (GED/MS) and by quantum chemical calculations (DFT and MP2). Electron density distribution in pyridine-N-oxide and its two substituted compounds are discussed in terms of natural bond orbitals (NBO) and quantum theory atoms in molecule (QTAIM). The geometrical parameters of the calculated equilibrium structure derived with different theory methods are given in Table 2 together with the experimental results.Vibrational amplitudes and corrections, Δr=r h1 −r a , were derived from theoretical force fields (B3LYP/aug-cc-pVTZ) by Sipachev's method (approximation with taking into account the nonlinear kinematic effects at the level of the first order perturbation theory for the transformation of Cartesian coordinates into internal coordinates), using the program SHRINK [36] [37] [38] .	./cache/cord-281464-15ld7knm.txt	./txt/cord-281464-15ld7knm.txt