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Title: Promotion of TH 3 (T = Si and Ge) group transfer within a tetrel bond by a cation–π interaction
The possibility of the transfer of the TH 3 group across a tetrel bond is considered by ab initio calculations. The TB is constructed by pairing PhTH 3 (Ph = phenyl; T = Si and Ge) with bases NH 3 , NHCH 2 , and the C 3 N 2 H 4 carbene. The TH 3 moves toward the base but only by a small amount in these dimers. However, when a Be 2+ or Mg 2+ dication is placed above the phenyl ring, the tetrel bond strength is greatly magnified reaching up to nearly 100 kcal mol −1 . This dication also induces a much higher degree of transfer which can be best categorized as half-transfer for the two N-bases and a near complete transfer for the carbene.  more » « less
Award ID(s):
1954310
PAR ID:
10326176
Author(s) / Creator(s):
; ; ;
Date Published:
Journal Name:
Physical Chemistry Chemical Physics
Volume:
24
Issue:
2
ISSN:
1463-9076
Page Range / eLocation ID:
1113 to 1119
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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