Probing Stereoelectronic Interactions in an O–N–O Unit by the Atomic Energies: Experimental and Theoretical Electron Density Study
Publication type: Journal Article
Publication date: 2013-03-27
scimago Q2
wos Q2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
PubMed ID:
23473427
Physical and Theoretical Chemistry
Abstract
Stereoelectronic interaction lp(O1) → σ*(N1-O2) in a O-N-O unit was analyzed by means of R. Bader's Atoms in Molecule theory on the basis of X-ray diffraction data for dimethyl-(2R,4aR,5S,7R)-2,5,7-triphenylhexahydro-4H-[1,2]oxazino[2,3-b][1,2]oxazine-4,4-dicarboxylate. Atomic energies obtained by applying this approach to both the experimental and theoretical electron densities were used to probe the energy of this strong stereoelectronic interaction, giving consistent results with the NBO analysis, although showing its destabilizing character.
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Nelyubina Y. V., Lyssenko K. A. Probing Stereoelectronic Interactions in an O–N–O Unit by the Atomic Energies: Experimental and Theoretical Electron Density Study // Journal of Physical Chemistry A. 2013. Vol. 117. No. 14. pp. 3084-3092.
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Nelyubina Y. V., Lyssenko K. A. Probing Stereoelectronic Interactions in an O–N–O Unit by the Atomic Energies: Experimental and Theoretical Electron Density Study // Journal of Physical Chemistry A. 2013. Vol. 117. No. 14. pp. 3084-3092.
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RIS
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TY - JOUR
DO - 10.1021/jp312835y
UR - https://doi.org/10.1021/jp312835y
TI - Probing Stereoelectronic Interactions in an O–N–O Unit by the Atomic Energies: Experimental and Theoretical Electron Density Study
T2 - Journal of Physical Chemistry A
AU - Nelyubina, Yulia V.
AU - Lyssenko, Konstantin A.
PY - 2013
DA - 2013/03/27
PB - American Chemical Society (ACS)
SP - 3084-3092
IS - 14
VL - 117
PMID - 23473427
SN - 1089-5639
SN - 1520-5215
ER -
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BibTex (up to 50 authors)
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@article{2013_Nelyubina,
author = {Yulia V. Nelyubina and Konstantin A. Lyssenko},
title = {Probing Stereoelectronic Interactions in an O–N–O Unit by the Atomic Energies: Experimental and Theoretical Electron Density Study},
journal = {Journal of Physical Chemistry A},
year = {2013},
volume = {117},
publisher = {American Chemical Society (ACS)},
month = {mar},
url = {https://doi.org/10.1021/jp312835y},
number = {14},
pages = {3084--3092},
doi = {10.1021/jp312835y}
}
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MLA
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Nelyubina, Yulia V., and Konstantin A. Lyssenko. “Probing Stereoelectronic Interactions in an O–N–O Unit by the Atomic Energies: Experimental and Theoretical Electron Density Study.” Journal of Physical Chemistry A, vol. 117, no. 14, Mar. 2013, pp. 3084-3092. https://doi.org/10.1021/jp312835y.
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