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WIREs Comput Mol Sci
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Fluctional molecules

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Fluctional molecules are defined as molecules that can interconvert rapidly with respect to a reference timescale. The most common timescale is Nuclear Magnetic Resonance (NMR), which is millisecond (10−3 s). The rate constant of interconversion is given by the Eyring equation equation image, where kB is Boltzmann constant, T is absolute temperature, h is Planck constant, ΔG is the Gibbs free energy of activation, and R is gas constant that can be reduced to ln equation image. A variety of spectroscopic techniques are often employed to study fluctional processes. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 943‐951 DOI: 10.1002/wcms.47

Figure 1.

Ha and Hb are chemically equivalent on the Nuclear Magnetic Resonance (NMR) timescale.

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Figure 2.

Bullvalene has no permanent structure.

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Figure 3.

Cycloheptatetraene is chiral due to the high barrier for rearrangement.

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Figure 4.

The P2B2 system is a rare example of bond stretch isomers.

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Figure 5.

The C6H6+ radical cation crystallizes with a counterion in two forms, quinoid and bisallyl.

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Figure 6.

The proton transfer in malonaldehyde occurs with a low barrier.

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Figure 7.

The protonated ferrocene cation is probably somewhere between ring and metal protonated.

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Figure 8.

The η–C8H8Fe(CO)3 complex is an example of a ring whizzer.

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Figure 9.

The Berry mechanism exchanges axial and equatorial positions.

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Figure 10.

The Co2(CO)8 molecule has C2v symmetry in solid state and D3d in liquid hexane.

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Figure 11.

The borecenium system changes hapticity with a low‐energy reaction path.

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Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics

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