Abinitio calculations and matrix infrared spectra of the nitrous acid complexes with HF and HCl
Literature Information
Theoretical studies of the structure and spectral characteristics of the complexes formed by trans- and cis-HONO isomers with hydrogen fluoride and hydrogen chloride were carried out on the electron correlation level with the 6-311++G(2d,2p) basis set. The calculations demonstrate formation of three stable complexes between trans-HONO isomer and HX and five stable complexes between cis-HONO isomer and HX. In the most stable HX···trans-HONO, HX···cis-HONO complexes the HX subunit acts as a proton donor and interacts with an oxygen atom of the OH group which is a proton acceptor. The complexes predicted to be the most stable ones were identified and characterized in argon matrices. Six and five perturbed HONO vibrations of trans-HONO isomer were identified, respectively, for HF···trans-HONO and HCl···trans-HONO complexes whereas two perturbed vibrations of cis-HONO isomer were identified for HF···cis-HONO and HCl···cis-HONO complexes.
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