Abstract
The potential energy surfaces of both singlet and triplet B2N2 have been investigated computationally at the coupled-cluster level with a polarized triple zeta basis set augmented with diffuse functions. Calculated vibrational frequencies and intensities are also reported. The triplet species are consistently more stable than their singlet analogs and the stabilities of the linear B2N2 isomers increase with increasing number of B–N bonds. The most stable isomer is the linear triplet BNBN isomer with a rhombic form with a short diagonal BB distance close in energy. Our results are consistent with the results of the matrix IR studies of Andrews et al. nucleus-independent chemical shift (NICS) values were calculated for the singlet D2h rhombic form and its C2v dication, and these were compared to those of the D2h cyclobutadiene and its D2d dication, respectively. Electron density plots for the linear and rhombic B2N2 minima showed similar distributions for the singlet and triplet states. These plots confirmed weak BB bonding interactions in both rhombic forms but larger BN bond orders.
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