Abstract
The geometrical, electronic, and thermodynamic parameters of three known isomers of dinitrogen trioxide N2O3 were calculated by the density functional theory DFT/B3LYP method using the 6-311++G(3df) basis. The structure of the new isomer, NONO2, was calculated. From the calculation of vibrational frequencies it follows that the structure of NONO2 has a local potential energy minimum and corresponds to the stationary state of the N2O3 isomer. The molecular structure of NONO2 is characterized by a substantial negative charge on the NO2 fragment and positive charge on the NO fragment. The electronic structure of the NO+NO −2 isomer can be characterized as nitrosonium nitrite, which can be oxidized to nitrite and participate in nitrosylation in accordance with the biogenic characteristics of the NO x intermediate, assumed to be formed in biological systems during the oxidation of NO.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
A. A. Nedospasov and N. V. Beda, Priroda, No. 7, 35–42 (2005).
D. A. Wink, J. F. Darbeshire, R. W. Nims, et al., Chem. Res. Toxicol., 6, 23–27 (1993).
D. A. Wink, R. W. Nims, J. F. Darbeshire, et al., ibid., 7, 519–525 (1994).
I. I. Zakharov, A. I. Kolbasin, O. I. Zakharova, et al., Teor. Éksp. Khim., 44, No. 1, 24–29 (2008).
C. H. Bibart, and G. E. Ewing, J. Chem. Phys., 61, 1293–1299 (1974).
E. M. Nour, L.-H. Chen, and J. Laane, J. Phys. Chem., 87, 1113–1120 (1983).
C. Lee, Y.-P. Lee, X. Wang, and Q.-Z. Qin, J. Chem. Phys., 109, 10446–10455 (1998).
I. I. Zakharov, A. I. Kolbasin, O. I. Zakharova, et al., Ukr. Khim. Zh., 73, Nos. 5–6, 91–100 (2007).
H. Tsukahara, T. Ishida, and M. Mayumi, Nitric Oxide, 3, No. 3, 191–198 (1999).
M. L. McKee, J. Am. Chem. Soc., 117, 1629–1637 (1995).
V. I. Atroshchenko, A. M. Alekseev, A. P. Zasorin, et al., Technology of Bound Nitrogen [in Russian], Vishcha Shkola, Kiev (1985).
T. G. Akhmetov (ed.), Chemical Technology of Inorganic Substances [in Russian], Vysshaya Shkola, Moscow (2002).
W. A. Guillory and H. S. Johnston, J. Chem. Phys., 42, 2457–2561 (1965).
W. A. Guillory and H. S. Johnston, J. Am. Chem. Soc., 85, 1695/1696 (1963).
S. C. Bhatia and J. H. Hall, J. Phys. Chem., 84, No. 24, 3255–3259 (1980).
E. D. Morris and H. S. Johnston, J. Chem. Phys., 47, 4282 (1967).
W. Eisfeld and K. Morokuma, ibid., 119, 4682–4688 (2003).
E. L. Varetti and G. C. Pimentel, ibid., 55, 3813–3821 (1971).
R.V. St. Louis and B. Crawford, ibid., 42, 857–864 (1965).
G. R. Smith and W. A. Guillory, J. Mol. Spectroscop., 68, 223–235 (1977).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text Copyright © 2009 by I. I. Zakharov and O. I. Zakharova
__________
Translated from Zhurnal Strukturnoi Khimii, Vol. 50, No. 2, pp. 227–234, March–April, 2009.
Rights and permissions
About this article
Cite this article
Zakharov, I.I., Zakharova, O.I. Nitrosonium nitrite isomer of N2O3: Quantum-chemical data. J Struct Chem 50, 212–218 (2009). https://doi.org/10.1007/s10947-009-0031-1
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10947-009-0031-1