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Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions
Author(s) -
Li Weixing,
Spada Lorenzo,
Tasinato Nicola,
Rampino Sergio,
Evangelisti Luca,
Gualandi Andrea,
Cozzi Pier Giorgio,
Melandri Sonia,
Barone Vincenzo,
Puzzarini Cristina
Publication year - 2018
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201807751
Subject(s) - non covalent interactions , natural bond orbital , chemistry , quantum chemical , chemical physics , hydrogen bond , computational chemistry , quantum chemistry , molecule , supramolecular chemistry , density functional theory , organic chemistry
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.