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

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dc.contributor.authorKyung Hwan Kim-
dc.contributor.authorHosung Ki-
dc.contributor.authorJae Hyuk Lee-
dc.contributor.authorSungjun Park-
dc.contributor.authorQingyu Kong-
dc.contributor.authorJeongho Kim-
dc.contributor.authorJoonghan Kim-
dc.contributor.authorMichael Wulff-
dc.contributor.authorHyot Cherl Ihee-
dc.date.available2016-01-07T09:16:01Z-
dc.date.created2015-10-13-
dc.date.issued2015-04-
dc.identifier.issn1463-9076-
dc.identifier.urihttps://pr.ibs.re.kr/handle/8788114/2163-
dc.description.abstractThe effect of solute.solvent interaction on molecular structure and reaction dynamics has been a target of intense studies in solutionphase 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 B0.2 A 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 frompartial negative charge filled in an antibonding r* orbital through solvent-to-solute charge transfer.-
dc.description.uri1-
dc.language영어-
dc.publisherROYAL SOC CHEMISTRY-
dc.titleSolvent-dependent structure of molecular iodine probed by picosecond X-ray solution scattering-
dc.typeArticle-
dc.type.rimsART-
dc.identifier.wosid000351933600010-
dc.identifier.scopusid2-s2.0-84961290227-
dc.identifier.rimsid21363ko
dc.date.tcdate2018-10-01-
dc.contributor.affiliatedAuthorKyung Hwan Kim-
dc.contributor.affiliatedAuthorHosung Ki-
dc.contributor.affiliatedAuthorSungjun Park-
dc.contributor.affiliatedAuthorHyot Cherl Ihee-
dc.identifier.doi10.1039/c5cp00536a-
dc.identifier.bibliographicCitationPHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.17, no.14, pp.8633 - 8637-
dc.citation.titlePHYSICAL CHEMISTRY CHEMICAL PHYSICS-
dc.citation.volume17-
dc.citation.number14-
dc.citation.startPage8633-
dc.citation.endPage8637-
dc.date.scptcdate2018-10-01-
dc.description.wostc6-
dc.description.scptc6-
dc.description.journalClass1-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
Appears in Collections:
Center for Nanomaterials and Chemical Reactions(나노물질 및 화학반응 연구단) > 1. Journal Papers (저널논문)
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201503_Solvent-dependent structure of molecular iodine probed by picosecond X-ray solution scattering_Phy.Chem.Chem.Phys.pdfDownload

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