Ab initio study on the structure and vibrational spectra of dinitrogen trioxide (cas 10544-73-7) and its isomers

Add time:08/06/2019    Source:sciencedirect.com

Equilibrium geometries, dipole moments, harmonic vibrational frequencies, and IR intensities have been calculated for a set of dinitrogen trioxide (cas 10544-73-7) conformers by ab initio calculations at the MP2 level with the 6-31G∗ and 6-311G∗ basis sets. The calculation results satisfactorily reproduce the experimental structural and vibrational spectral features of asym-N2O3 and sym-N2O3. Calculations at the same levels indicate that the trans-cis N2O3 is also a stable conformer of N2O3, and previously observed matrix IR spectral features that were not properly assigned should be attributed to the trans-cis structure of dinitrogen trioxide. However, our results show that the other two estimated conformers, Cs-N2O3 and cis-cis N2O3, are considered to be transition states.

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