Wydział Chemii

Adriana Olbert-Majkut

Zofia Mielke

Robert Wieczorek

Zdzisław Latajka

2002

International Journal of Quantum Chemistry

90

1140-1150

10.1002/qua.10228

Naukowa

Angielski

Artykuł

Complexes between trans or cis isomers of nitrous acid and nitrogen dioxide have been isolated in argon matrices and studied using Fourier transform infrared (FTIR) spectroscopy and density functional theory (DFT) calculation at B3LYP level with the 6-311++G(2d,2p) basis set. Six perturbed vibrations of trans-HONO and three perturbed vibrations of cis-HONO isomers were identified for the trans and cis-HONO complexes, respectively. The perturbed asymmetric stretching vibration of NO₂ molecule was also identified for the two complexes. The experimental spectra suggest and the theoretical calculations confirm that there is double interaction in the two complexes. The OH group of HONO molecule serves as a proton donor to an oxygen atom of NO₂, and in addition to hydrogen bonding there is an electrostatic attraction between an oxygen atom of OH and nitrogen atom of NO₂ molecules. Calculated counterpoise corrected interaction energy is equal to −1.19 and −1.10 kcal/mol for NO₂…cis-HONO and NO₂…trans-HONO complexes, respectively.

https://doi.org/10.1002/qua.10228

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