Journal Article

PUBDB-2021-00615

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Observations of tetrel bonding between $sp^{3}$-carbon and THF

Heywood, V. L. ; Alford, T. P. J. ; Roeleveld, J. J. ; Lekanne Deprez, S. J. ; Verhoofstad, A. ; van der Vlugt, J. I. ; Domingos, S. R.CFEL*Extern*DESY* ; Schnell, M.CFEL*DESY* ; Davis, A. P. ; Mooibroek, T. J. (Corresponding author)

2020
RSC Cambridge

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Please use a persistent id in citations: doi:10.1039/D0SC01559H  doi:10.3204/PUBDB-2021-00615

Abstract: We report the direct observation of tetrel bonding interactions between $sp^{3}$-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$^{−1}$ for the adduct. Our observations pave the way for novel strategies to engineer $sp^{3}$-C centred non-covalent bonding schemes for supramolecular chemistry.

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Contributing Institute(s):

1. MPSD (CFEL-SDCCM)
2. Spectroscopy of molecular processes (FS-SMP)

Research Program(s):

1. 6211 - Extreme States of Matter: From Cold Ions to Hot Plasmas (POF3-621) (POF3-621)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2020

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Database coverage:
; ; ; ; Chemical Reactions ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DOAJ Seal ; Essential Science Indicators ; IF >= 5 ; Index Chemicus ; JCR ; National-Konsortium ; PubMed Central ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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