Abstract
Ab initio calculations at the SCF and MP2 levels with 6-311G basis set have been used to investigate the structures, stability and vibrational spectra of the binary complexes B2O2-HONO(trans) and B2O2-HONO(cis) alongwith complexes of C2N2-HONO(trans) and C2N2-HONO(cis). Full geometry optimization was made for the complexes studied here. It was established that the complexes B2O2-HONO(trans) is more stable by 2.40 kcal/mol than the complex B2O2-HONO(cis) and C2N2-HONO(trans) is more stable by 2.48 kcal/mol than C2N2-HONO(cis). The accuracy of the ab initio calculations have been estimated by comparison between the predicted values of the vibrational characteristics (frequencies and infrared intensities) and the available experimental data. It was established that the molecules, used in the present work, are well correlated. The changes in the vibrational frequencies of B2O2, C2N2 and trans, cis-nitrous acid upon formation of hydrogen bond respectively showed that the complexes B2O2-HONO(trans) and B2O2-HONO(cis) have geometry in which the OH group interacts with B2O2 molecules forming a single hydrogen bond. Similar study was also observed for C2N2 and HONO complexes.