About: Molecular structure and electron distribution of 4-nitropyridine N-oxide: Experimental and theoretical study of substituent effects

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About: Molecular structure and electron distribution of 4-nitropyridine N-oxide: Experimental and theoretical study of substituent effects Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Molecular structure and electron distribution of 4-nitropyridine N-oxide: Experimental and theoretical study of substituent effects
Creator	Belova, Natalya Girichev, Georgiy Kotova, Vitaliya Pimenov, Oleg
Source	Elsevier; Medline; PMC
abstract	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). Comparison of these results with those for non-substituted pyridine N-oxide and 4-methylpyridine N-oxide CH(3)-PyO, demonstrate strong substitution effects on structural parameters and electron density distribution. The presence of the electron-withdrawing –NO(2) group in para-position of 4-NO(2)-PyO results in an increase of the ipso-angle and a decrease of the semipolar bond length r(N→O) in comparison to the non-substituted PyO. The presence of the electron-donating –CH(3) group in 4-CH(3)-PyO leads to opposite structural changes. 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).
has issue date	2020-05-17(xsd:dateTime)
bibo:doi	10.1016/j.molstruc.2020.128476
bibo:pmid	32427177
has license	no-cc
sha1sum (hex)	fb2cdd8c5085a05a763516c8b6886870f9b28110
schema:url	https://doi.org/10.1016/j.molstruc.2020.128476
resource representing a document's title	Molecular structure and electron distribution of 4-nitropyridine N-oxide: Experimental and theoretical study of substituent effects
has PubMed Central identifier	PMC7230146
has PubMed identifier	32427177
schema:publication	J Mol Struct
resource representing a document's body	covid:fb2cdd8c5085a05a763516c8b6886870f9b28110#body_text
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