Premium
Do Secondary Electrostatic Interactions Influence Multiple Dihydrogen Bonds? AA−DD Array on an Amine‐Borane Aza‐Coronand: Theoretical Studies and Synthesis
Author(s) -
Bella Giovanni,
Santoro Antonio,
Nicolò Francesco,
Bruno Giuseppe,
Cordaro Massimiliano
Publication year - 2021
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202000906
Subject(s) - hydrogen bond , borane , supramolecular chemistry , chemistry , amine gas treating , computational chemistry , chemical physics , robustness (evolution) , acceptor , hydrogen , electrostatics , molecule , combinatorial chemistry , organic chemistry , physics , quantum mechanics , biochemistry , gene , catalysis
Hydrogen bond plays a key role in a wide range of inorganic, organic, as well as biological systems. The understanding on how the chemical environment can affect this kind of interaction is crucial to predict its binding strength and consequently the robustness and the dynamic properties of many supramolecular systems. In this paper a new donor‐acceptor complex was synthesized and characterized by SCXRD, showing for the first time in an organic system an AA−DD pattern of a particular hydrogen interaction, called dihydrogen bond . Over 250 functionals were computationally evaluated to select the best method to reproduce the binding interaction geometry of this new pattern. Moreover, a new vector force model was used to split the contribution of primary and secondary electrostatic interactions (SEIs), in order to evaluate how the latter one can modify the binding strength of this unusual hydrogen‐hydrogen interaction.