Wydział Chemii

Magdalena Krajewska

Zdzisław Latajka

Zofia Mielke

Krzysztof Mierzwicki

Adriana Olbert-Majkut

Magdalena Sałdyka

2004

Journal of Physical Chemistry B

108

15578-15586

10.1021/jp0484682

Naukowa

Angielski

Artykuł

The complexes formed by HNO₃ and the trans-HONO isomer with allene in argon matrixes have been identified and characterized by help of FTIR spectroscopy. The experimental spectra proved the formation of two types of complexes with slightly different structures for the two studied systems. The theoretical studies of the structure and spectral characteristics of the complexes formed between HNO₃, trans-HONO, cis-HONO, and the allene molecule were carried out at the MP2 and DFT(B3LYP) levels of theory with the 6-311++G(2d,2p) basis set. In agreement with experimental data the calculations resulted in two stationary points (A and B) for each of the three studied systems. All complexes (A and B) are stabilized by the O−H···π bond; however, in the A complexes there exists also a weak C−H···O or C−H···N interaction. The topological analysis of the distribution of the charge density (AIM theory) confirmed the existence of a double interaction in the A complexes. According to the eight AIM-based criteria for hydrogen bonding the C−H···O, C−H···N interactions are of hydrogen-bonded nature.

Interaction energies, Chemical structure, Allenes, Molecules, Oscillation

https://doi.org/10.1021/jp0484682

https://www.acs.org/content/acs/en.html