Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 Helsinki, Finland.
Published: November 2017
AI Article Synopsis
Article Abstract
We report on the preparation and vibrational characterization of the CH⋯CO complex, the first example of a stable intermolecular complex involving vinyl radicals. This complex was prepared in Ar and Kr matrices using UV photolysis of propiolic acid (HCOOH) and subsequent thermal mobilization of H atoms. This preparation procedure provides vinyl radicals formed exclusively as a complex with CO, without the presence of either CO or CH monomers. The absorption bands corresponding to the ν(CH), ν(CH), ν(CH), ν(CO), and ν(CO) modes of the CH⋯CO complex were detected experimentally. The calculations at the UCCSD(T)/L2a level of theory predict two structures of the CH⋯CO complex with C and C symmetries and interaction energies of -1.92 and -5.19 kJ mol. The harmonic vibrational frequencies of these structures were calculated at the same level of theory. The structural assignment of the experimental species is not straightforward because of rather small complexation-induced shifts and matrix-site splitting of the bands (for both complex and monomers). We conclude that the C structure is the most probable candidate for the experimental CH⋯CO complex based on the significant splitting of the bending vibration of CO and on the energetic and structural considerations.
Graph theory has been widely used to quantitatively analyze complex networks of molecules, materials, and cells. Analyzing the dynamic complex structure of extracellular matrix can predict cell-material interactions but has not yet been demonstrated. In this study, graph theory-based mathematical modeling of RGD ligand graph inter-relation is demonstrated by differentially cutting off RGD-to-RGD interlinkages with flexibly conjugated magnetic nanobars (MNBs) with tunable aspect ratio.
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