TY  - JOUR
AU  - Heywood, Victoria L.
AU  - Alford, Thomas P. J.
AU  - Roeleveld, Julius J.
AU  - Lekanne Deprez, Siebe J.
AU  - Verhoofstad, Abraham
AU  - van der Vlugt, Jarl Ivar
AU  - Domingos, Sérgio R.
AU  - Schnell, Melanie
AU  - Davis, Anthony P.
AU  - Mooibroek, Tiddo J.
TI  - Observations of tetrel bonding between sp<sup>3</sup>-carbon and THF
JO  - Chemical science
VL  - 11
IS  - 20
SN  - 2041-6539
CY  - Cambridge
PB  - RSC
M1  - PUBDB-2021-00615
SP  - 5289 - 5293
PY  - 2020
AB  - We report the direct observation of tetrel bonding interactions between  sp<sup>3</sup>-carbons of the supramolecular synthon 3,3-dimethyl-tetracyanocyclopropane (1) and tetrahydrofuran in the gas and crystalline phase. The intermolecular contact is established via σ-holes and is driven mainly by electrostatic forces. The complex manifests distinct binding geometries when captured in the crystalline phase and in the gas phase. We elucidate these binding trends using complementary gas phase quantum chemical calculations and find a total binding energy of −11.2 kcal mol<sup>−1</sup> for the adduct. Our observations pave the way for novel strategies to engineer  sp<sup>3</sup>-C centred non-covalent bonding schemes for supramolecular chemistry.
LB  - PUB:(DE-HGF)16
C6  - pmid:34122986
UR  - <Go to ISI:>//WOS:000537133000015
DO  - DOI:10.1039/D0SC01559H
UR  - https://bib-pubdb1.desy.de/record/454613
ER  -