| Abstract
| - The complexes formed by HNO3 and the trans-HONO isomer with allene in argon matrixes have been identifiedand characterized by help of FTIR spectroscopy. The experimental spectra proved the formation of two typesof complexes with slightly different structures for the two studied systems. The theoretical studies of thestructure and spectral characteristics of the complexes formed between HNO3, trans-HONO, cis-HONO, andthe 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 (Aand 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 topologicalanalysis of the distribution of the charge density (AIM theory) confirmed the existence of a double interactionin the A complexes. According to the eight AIM-based criteria for hydrogen bonding the C−H···O, C−H···Ninteractions are of hydrogen-bonded nature.
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