Quantum chemical studies of nitrosobuta-1,3-diene and nitrosostyrene molecules

Abstract

Ab initio and density functional theory calculations have been performed for 1-nitrosobuta-1,3-diene, 2-nitrosobuta-1,3-diene, nitrosostyrene and dimeric form of nitrosostyrene molecules. Molecular geometries and energies have been determined at HF, MP2, QCISD, B3LYP and B3PW91 levels of theory employing 6-31G∗ basis set. It is found that trans form of nitrosobuta-1,3-diene is the most stable isomer in both 1-nitrosobuta-1,3-diene and 2-nitrosobuta-1,3-diene. The vibrational spectra of the above molecules have been obtained at MP2/6-31G∗ level of theory. For the nitrosostyrene dimer, hydrogen bond length and interaction energy have been calculated. Basis set superposition errors have been eliminated by using the full counterpoise correction method. Chemical hardness and chemical potentials have been used to study the stability of the molecules.