Solvent-dependent structure of molecular iodine probed by picosecond X-ray solution scattering

Physical Chemistry Chemical Physics : PCCP
Kyung Hwan KimHyotcherl Ihee

Abstract

The effect of solute-solvent interaction on molecular structure and reaction dynamics has been a target of intense studies in solution-phase chemistry, but it is often challenging to characterize the subtle effect of solute-solvent interaction even for the simplest diatomic molecules. Since the I2 molecule has only one structural parameter and exhibits solvatochromism, it is a good model system for investigating the solvent dependence of the solute structure. By using X-rays as a probe, time-resolved X-ray liquidography (TRXL) can directly elucidate the structures of reacting molecules in solution and can thus determine the solvent-dependent structural change with atomic resolution. Here, by applying TRXL, we characterized the molecular structure of I2 in methanol and cyclohexane with sub-angstrom accuracy. Specifically, we found that the I-I bond length of I2 is longer in the polar solvent (methanol) by ∼0.2 Å than in nonpolar solvents (cyclohexane and CCl4). Density functional theory (DFT) using 22 explicit methanol molecules well reproduces the longer I-I bond of molecular iodine in methanol and reveals that the larger bond length originates from partial negative charge filled in an antibonding σ* orbital through solvent-to-...Continue Reading

References

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Dec 25, 2008·Proceedings of the National Academy of Sciences of the United States of America·David E MoilanenM D Fayer
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Apr 22, 2010·Proceedings of the National Academy of Sciences of the United States of America·Hyun Sun ChoPhilip Anfinrud
Aug 7, 2010·Physical Chemistry Chemical Physics : PCCP·Sunhong JunHyotcherl Ihee
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Dec 7, 2010·The Journal of Physical Chemistry. B·Alberto MariniBenedetta Mennucci
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Feb 5, 2013·Journal of the American Chemical Society·Jae Hyuk LeeHyotcherl Ihee
Oct 29, 2013·Physical Chemistry Chemical Physics : PCCP·Ida JosefssonMichael Odelius

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Citations

Oct 30, 2016·Langmuir : the ACS Journal of Surfaces and Colloids·Matteo BonomoAndrea G Marrani
Apr 5, 2017·Annual Review of Physical Chemistry·Hosung KiHyotcherl Ihee
Apr 9, 2018·The Journal of Chemical Physics·Moreno MarcelliniJan Davidsson
Aug 31, 2021·Journal of the American Chemical Society·Hosung KiJeongho Kim

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