Li Weixing, Spada Lorenzo, Tasinato Nicola, Rampino Sergio, Evangelisti Luca, Gualandi Andrea, Cozzi Pier Giorgio, Melandri Sonia, Barone Vincenzo, Puzzarini Cristina
Dipartimento di Chimica "Giacomo Ciamician", University of Bologna, Via Selmi 2, 40126, Bologna, Italy.
Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy.
Angew Chem Int Ed Engl. 2018 Oct 15;57(42):13853-13857. doi: 10.1002/anie.201807751. Epub 2018 Sep 19.
A gas-phase nitrogen-nitrogen noncovalent interaction has been unveiled in the nitroethane-trimethylamine complex in an environment free from solvent and matrix effects using rotational spectroscopy in supersonic expansion. Different quantum chemical models (NOCV/CD and NBO) agree in indicating that this interaction largely prevails over the C-H⋅⋅⋅O and C-H⋅⋅⋅N hydrogen bonds. Furthermore, a SAPT analysis shows that electrostatic and dispersion interactions play a comparable role in stabilizing the complex. The conformational landscape exploration and stationary points characterization have been performed using state-of-the-art quantum-chemical computations providing significant insights on structure determination.
在无溶剂和基质效应的环境中，利用超声速膨胀中的转动光谱，在硝基乙烷 - 三甲胺络合物中揭示了一种气相氮 - 氮非共价相互作用。不同的量子化学模型（NOCV/CD和NBO）均表明，这种相互作用在很大程度上比C-H⋅⋅⋅O和C-H⋅⋅⋅N氢键更为显著。此外，SAPT分析表明，静电相互作用和色散相互作用在稳定该络合物中起着相当的作用。使用先进的量子化学计算进行了构象空间探索和驻点表征，为结构确定提供了重要见解。
