1,1,2,2-Tetracyanocyclopropane (TCCP) as supramolecular synthon.

doi:10.1039/c5cp06350g

Paper

1,1,2,2-Tetracyanocyclopropane (TCCP) as supramolecular synthon.

Published Jan 8, 2016 · Antonio Bauzá, A. Frontera, T. Mooibroek

Physical chemistry chemical physics : PCCP

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41

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Abstract

The 1,1,2,2-tetracyanocyclopropane (TCCP) unit presents a synthetically accessible and versatile synthon that can interact with lone-pair or π-electrons by 'non-covalent carbon bonding'. Complexes of TCCP with common small molecules, anions, aromatics like fullerenes, amino acids and nucleobases were computed at the DFT BP86-D3/def2-TZVP level of theory. Binding energies vary between about -10 kcal mol(-1) for neutral guests and -15 to -50 kcal mol(-1) for anionic species. This is comparable to strong and very strong hydrogen bonding respectively. Thus, in addition to synthons that contain polarized hydrogen or halogen atoms, TCCP presents a new supramolecular synthon that awaits experimental exploitation.

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The 1,1,2,2-tetracyanocyclopropane (TCCP) unit presents a versatile supramolecular synthon with potential for experimental exploitation.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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1,1,2,2-Tetracyanocyclopropane (TCCP) as supramolecular synthon.

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