Biological quorum sensing molecule-metal complex produces π-conjugated polymer

Yamabe, Kohei; Nomura, Nobuhiko; Goto, Hiromasa

doi:10.1080/00914037.2018.1506985

Cited by 2 publications

(1 citation statement)

References 13 publications

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“…When transition metals are involved, it is known that they form complexes with conjugated systems, this is especially true with cations; they bind to rich-electron p systems, phenomena that have been observed in gas phase and solvated systems. [1][2][3][4] The most important feature of this type of non-covalent interactions is that they are mostly electrostatic. [5][6][7][8][9] Copper is an essential trace element found in small amounts in cells and tissues.…”

Section: Introductionmentioning

confidence: 99%

On the nature of the interaction of copper hydride and halide with substituted ethylene and acetylene

2020

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The association of Cu-X (X=-H, -Cl and -F) with H2CCHCHmYn and HCCCHmYn (Y= -Cl, -F, -OH, -CH3) has been studied at high level of theory. The Density Functional Theory (DFT) at B3LYP/6-311G(d,p)//B3LYP/6-311+G(3df,2p) level has been chosen to calculate the structure and the relative stability of 24 different complexes. The interaction of Cu-F with the derivatives of ethylene and acetylene was found very strong, with interaction energies close to those of conventional covalent bonds. In all complexes, the most stable structure was found when Cu-X is positioned on the unsaturated CC bond, forming a threemembered ring that leads to longer CC bond distances. Both ethylene and acetylene complexes show similar trends of interaction energies with respect to the same moiety. All electronic indexes analyzed by means of the QTAIM, ELF and NBO formalisms, indicate that the strength of the interaction should increase with the number of withdrawing substituents in both series of compounds.

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