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- W2000504209 endingPage "2157" @default.
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- W2000504209 abstract "We propose an electromechanical actuator based on the electroactive hinge, 2-(2-(methylsulfanyl)phenyl)pyridine (MSPPy, 3), in which the formation of 2c/3e S∴N(sp2) hemibonds generate the driving forces for the molecular motion of the biphenyl-like pivot. The expansion and contraction of the molecular configuration are controlled by the formation and dissociation of the hemibonds at the neutral and +1 oxidized state of the molecule, respectively. The structural and electronic properties of the proposed actuators are characterized through density functional theory (DFT) and ab initio calculations. Several analogous molecules are carefully analyzed in order to validate the presented theoretical approach. The formation of an intramolecular S∴N(sp2) hemibond in the radical cation of MSPPy (3•+) is supported by the short S···N distance, significant Mayer’s bond order indices, and the characteristic stretching frequencies. The S∴N(sp2) bonding strength is estimated using the conformational method. A further improvement of the nanoactuator is anticipated by turning off the noncovalent C−S···N interactions in neutral MSPPy (3) by introducing an appropriately located methyl group." @default.
- W2000504209 created "2016-06-24" @default.
- W2000504209 creator A5077690796 @default.
- W2000504209 creator A5082148855 @default.
- W2000504209 date "2009-04-27" @default.
- W2000504209 modified "2023-09-25" @default.
- W2000504209 title "Molecular Actuators Designed with S∴N(sp<sup>2</sup>) Hemibonds Attached to a Conformationally Flexible Pivot" @default.
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