NDLI: Theoretical study on dimers of 2,6-diamino-3,5-dinitropyridine and its N-oxide

Content Provider	Springer Nature Link
Author	Xie, L. F. Ye, C. C. Ju, X. H. Zhao, F. Q.
Copyright Year	2012
Abstract	First-principle calculations are performed on the dimers of 2,6-diamino-3,5-dinitropyridine (ANPy) and its N-oxide (2,6-diamino-3,5-dinitropyridine-1-oxide, ANPyO). The dimers as well as the monomers are fully optimized by the DFT-B3LYP and HF methods in conjunction with 6-311G, 6-311++G, and cc-pVDZ basis sets. The N-O bond length of the pyridine N-oxide moiety decreases in the ANPyO dimer in the dimerization process, which results in a larger deformation energy of the ANPyO submolecule. This deformation prevents the submolecules from further close contact and the formation of strong H-bonds between the nitro and amino groups. The optimized intermolecular distances of the ANPyO dimer are in good agreement with the corresponding experimental values. There is a weak C-H...O hydrogen bond in the ANPyO dimer; the B3LYP method underestimates its binding energy. On the contrary, for the ANPy dimer, the binding energy obtained at the B3LYP level is larger than that obtained at the HF level. The individual O...H strength is stronger in the ANPy dimer than that in ANPyO, which is consistent with the O...H distance. The O...H-C type of the H-bond is stronger in the ANPyO dimer than the ordinary O...H-C bond due to the N-oxide oxygen atom bearing larger negative charges. The corrected binding energy for each hydrogen bond between nitro oxygen and amino hydrogen is about −5 kJ/mol in the ANPy dimer, which is stronger than that in the ANPyO dimer.
Starting Page	659
Ending Page	664
Page Count	6
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	53
Issue Number	4
e-ISSN	15738779
Language	English
Publisher	SP MAIK Nauka/Interperiodica
Publisher Date	2012-09-29
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	2,6-diamino-3,5-dinitropyridine 2,6-diamino-3,5-dinitropyridine-1-oxide intermolecular interaction first-principle calculations natural bond orbital Physical Chemistry Inorganic Chemistry Atomic, Molecular, Optical and Plasma Physics Solid State Physics Atomic/Molecular Structure and Spectra
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Physical and Theoretical Chemistry Inorganic Chemistry

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