Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15218, United States.
Department of Bioinorganic Chemistry, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, Gdańsk 80-308, Poland.
J Phys Chem A. 2022 Aug 18;126(32):5310-5313. doi: 10.1021/acs.jpca.2c04040. Epub 2022 Aug 3.
The dipole-bound anions of pyridine, pyridazine, and pyrimidine are characterized using equation of motion coupled cluster singles and doubles calculations. These calculations predict that the anions of pyridine, pyrimidine and pyridazine are bound in the Born-Oppenheimer approximation by 0.05, 0.8, and 19.0 meV, respectively. The binding energies of pyrimidine and pyridazine are large enough that the anions will remain bound even when allowing for corrections to the Born-Oppenheimer approximation, while that of pyridine is a borderline case. We were unable to find a stable non-valence correlation-bound anion for pyrazine, which has a zero dipole moment.
使用运动方程耦合簇单双计算方法对吡啶、哒嗪和嘧啶的偶极束缚阴离子进行了表征。这些计算预测，吡啶、嘧啶和哒嗪的阴离子分别在 Born-Oppenheimer 近似下以 0.05、0.8 和 19.0 meV 的结合能束缚。嘧啶和哒嗪的结合能足够大，即使考虑到 Born-Oppenheimer 近似的修正，阴离子仍将保持束缚态，而吡啶则处于边界情况。我们无法为零偶极矩的吡嗪找到稳定的非价关联束缚阴离子。
