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- W2011442829 abstract "The second-order generalized Van Vleck perturbation theory (GVVPT2) variant of multireference perturbation theory was used to investigate the ground and low-lying excited electronic states of [3,3′] bidiazirinylidene (C2N4). C2N4 is arguably the simplest molecule with multiple CN2 rings. Equilibrium geometries and adiabatic energy differences of the 11Ag ground state and 2 1Ag, 11B1g, 13B1g, 11B2g, 13B2g, 11B3g, 13B3g, 11B2u, 13B2u, 11B3u, and 13B3u excited states of D2h symmetry were obtained. In addition, vertical excitation energies to and emission energies from the excited states were obtained. The 11Ag optimized geometry and harmonic frequencies for the CN2 rings in C2N4 are similar to those for the related difluorodiazirine molecule: RCN, RNN bonds and the ∠NCN angle are 0.012 and 0.006 Å longer and 0.8° smaller than that for the ring in F2CN2. The NN stretch frequencies are 1470 and 1562 cm−1, and CN stretches are 993 and 995 cm−1. The similarity between the GVVPT2 results of C2N4 and F2CN2 suggests that C2N4 might be sufficiently stable to be synthesized. The lowest-energy spin- and electric dipole-allowed vertical excitation, to the 11B2u state, is predicted to occur in the visible (2.30 eV, 538.9 nm)." @default.
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- W2011442829 date "2010-07-21" @default.
- W2011442829 modified "2023-10-17" @default.
- W2011442829 title "Ground and Low-Lying Excited Electronic States of [3,3′] Bidiazirinylidene (C<sub>2</sub>N<sub>4</sub>)" @default.
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- W2011442829 doi "https://doi.org/10.1021/jp100457e" @default.
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