Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions.

Authors :: Li W
Spada L
Tasinato N
Rampino S
Evangelisti L
Gualandi A
Cozzi PG
Melandri S
Barone V
Puzzarini C
Source :: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2018 Oct 15; Vol. 57 (42), pp. 13853-13857. Date of Electronic Publication: 2018 Sep 19.
Publication Year :: 2018
Abstract: 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.<br /> (© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.)

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