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Title: Comparison of the Ability of N‐Bases to Engage in Noncovalent Bonds
Abstract The lone pair of the N atom is a common electron donor in noncovalent bonds. Quantum calculations examine how various aspects of the base on which the N is located affect the strength and other properties of complexes formed with Lewis acids FH, FBr, F2Se, and F3As that respectively encompass hydrogen, halogen, chalcogen, and pnicogen bonds. In most cases the halogen bond is the strongest, followed in order by chalcogen, hydrogen, and pnicogen. The noncovalent bond strength increases in the sp23order of hybridization of N. Replacement of H substituents on the base by a methyl group or substituting N by C atom to which the base N is attached, strengthens the bond. The strongest bonds occur for trimethylamine and the weakest for N2.  more » « less
Award ID(s):
1954310
PAR ID:
10520790
Author(s) / Creator(s):
;
Publisher / Repository:
rsc
Date Published:
Journal Name:
ChemPhysChem
Volume:
24
Issue:
15
ISSN:
1439-4235
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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