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Title: Enhancement of tetrel bond involving tetrazole-TtR 3 (Tt = C, Si; R = H, F). Promotion of SiR 3 transfer by a triel bond
When attached to a tetrazole, a TtR 3 group (Tt = C, Si; R = H, F) engages in a Tt⋯N tetrel bond (TtB) with the Lewis base NCM (M = Li, Na). MP2/aug-cc-pVTZ calculations find that the Si⋯N TtB is rather strong, more than 20 kcal mol −1 for SiH 3 , and between 46 and 53 kcal mol −1 for SiF 3 . The C⋯N TtBs are relatively weaker, less than 8 kcal mol −1 . All of these bonds are intensified when a BH 3 or BF 3 molecule forms a triel bond to a N atom of the tetrazole ring, particularly for the C⋯N TtB, up to 11 kcal mol −1 . In these triads, the SiR 3 group displaces far enough along the line toward the base that it may be thought of as half transferred.  more » « less
Award ID(s):
1954310
PAR ID:
10419953
Author(s) / Creator(s):
; ; ;
Date Published:
Journal Name:
Physical Chemistry Chemical Physics
Volume:
24
Issue:
42
ISSN:
1463-9076
Page Range / eLocation ID:
25895 to 25903
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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