Molecular dynamics of a grid-mounted molecular dipolar rotor in a rotating electric field

Proceedings of the National Academy of Sciences of the United States of America
J Vacek, J Michl

Abstract

Classical molecular dynamics is applied to the rotation of a dipolar molecular rotor mounted on a square grid and driven by rotating electric field E(nu) at T approximately 150 K. The rotor is a complex of Re with two substituted o-phenanthrolines, one positively and one negatively charged, attached to an axial position of Rh(2)(4+) in a [2]staffanedicarboxylate grid through 2-(3-cyanobicyclo[1.1.1]pent-1-yl)malonic dialdehyde. Four regimes are characterized by a, the average lag per turn: (i) synchronous (a < 1/e) at E(nu) = /E(nu)/ > E(c)(nu) [E(c)(nu) is the critical field strength], (ii) asynchronous (1/e < a < 1) at E(c)(nu) > E(nu) > E(bo)(nu) > kT/mu;, [E(bo)(nu) is the break-off field strength], (iii) random driven (a approximately 1) at E(bo)(nu) > E(nu) > kT/mu, and (iv) random thermal (a approximately 1) at kT/mu > E(nu). A fifth regime, (v) strongly hindered, W > kT, E(mu), (W is the rotational barrier), has not been examined. We find E(bo)(nu)/kVcm(-1) approximately (kT/(mu))/kVcm(-1) + 0.13(nu/GHz)(1.9) and E(c)(nu)/kVcm(-1) approximately (2.3kT/(mu))/kVcm(-1) + 0.87(nu/GHz)(1.6). For nu > 40 GHz, the rotor behaves as a macroscopic body with a friction constant proportional to frequency, eta/eVps approximately 1.1...Continue Reading

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Citations

Feb 16, 2013·Chemical Reviews·Petr Král, Boyang Wang
Aug 7, 2010·Proceedings of the National Academy of Sciences of the United States of America·Steven D KarlenMiguel A Garcia-Garibay
Jul 28, 2005·Proceedings of the National Academy of Sciences of the United States of America·Miguel A Garcia-Garibay
Sep 28, 2005·Proceedings of the National Academy of Sciences of the United States of America·Dominik Horinek, Josef Michl
Apr 18, 2002·Proceedings of the National Academy of Sciences of the United States of America·Josef Michl, Thomas F Magnera
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