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Ultrafast X-ray Diffraction of Transient Molecular Structures in Solution.

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Title: Ultrafast X-ray Diffraction of Transient Molecular Structures in Solution.
Authors: Ihee, H., Lorenc, M., Kim, T.K., Kong, Q.Y., Cammarata, M., Lee, J.H., Bratos, S., Wulff, M.
Source: Science (pre-March 2025). 8/19/2005, Vol. 309 Issue 5738, p1223-1227. 5p. 4 Graphs.
Subjects: Molecular structure, Chemical structure, X-ray diffraction, Alkenes, Molecular dynamics, Strains & stresses (Mechanics)
Abstract: We report direct structural evidence of the bridged radical (CH[sub 2]ICH[sub 2]•) in a polar solution, obtained using time-resolved liquid-phase x-ray diffraction. This transient intermediate has long been hypothesized to explain stereochemical control in many association and/or dissociation reactions involving haloalkanes. Ultrashort optical pulses were used to dissociate an iodine atom from the haloethane molecule (C[sub 2]H[sub 4]I[sub 2]) dissolved in methanol, and the diffraction of picosecond x-ray pulses from a synchrotron supports the following structural dynamics, with ∼0.01 angstrom spatial resolution and ∼100 picosecond time resolution: The loss of one iodine atom from C[sub 2]H[sub 4]I[sub 2] leads to the C-I-C triangular geometry of CH[sub 2]ICH[sub 2]•. This transient C[sub 2]H[sub 4]I then binds to an iodine atom to form a new species, the C[sub 2]H[sub 4]I-I isomer, which eventually decays into C[sub 2]H[sub 4] + I[sub 2]. Solvent dynamics were also extracted from the data, revealing a change in the solvent cage geometry, heating, and thermal expansion. [ABSTRACT FROM AUTHOR]
Copyright of Science (pre-March 2025) is the property of American Association for the Advancement of Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Psychology and Behavioral Sciences Collection
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  Data: Ultrafast X-ray Diffraction of Transient Molecular Structures in Solution.
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  Data: <searchLink fieldCode="AR" term="%22Ihee%2C+H%2E%22">Ihee, H.</searchLink><br /><searchLink fieldCode="AR" term="%22Lorenc%2C+M%2E%22">Lorenc, M.</searchLink><br /><searchLink fieldCode="AR" term="%22Kim%2C+T%2EK%2E%22">Kim, T.K.</searchLink><br /><searchLink fieldCode="AR" term="%22Kong%2C+Q%2EY%2E%22">Kong, Q.Y.</searchLink><br /><searchLink fieldCode="AR" term="%22Cammarata%2C+M%2E%22">Cammarata, M.</searchLink><br /><searchLink fieldCode="AR" term="%22Lee%2C+J%2EH%2E%22">Lee, J.H.</searchLink><br /><searchLink fieldCode="AR" term="%22Bratos%2C+S%2E%22">Bratos, S.</searchLink><br /><searchLink fieldCode="AR" term="%22Wulff%2C+M%2E%22">Wulff, M.</searchLink>
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  Data: <searchLink fieldCode="JN" term="%22Science+%28pre-March+2025%29%22">Science (pre-March 2025)</searchLink>. 8/19/2005, Vol. 309 Issue 5738, p1223-1227. 5p. 4 Graphs.
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  Data: <searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+structure%22">Chemical structure</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+diffraction%22">X-ray diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22Alkenes%22">Alkenes</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Strains+%26+stresses+%28Mechanics%29%22">Strains & stresses (Mechanics)</searchLink>
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  Data: We report direct structural evidence of the bridged radical (CH[sub 2]ICH[sub 2]•) in a polar solution, obtained using time-resolved liquid-phase x-ray diffraction. This transient intermediate has long been hypothesized to explain stereochemical control in many association and/or dissociation reactions involving haloalkanes. Ultrashort optical pulses were used to dissociate an iodine atom from the haloethane molecule (C[sub 2]H[sub 4]I[sub 2]) dissolved in methanol, and the diffraction of picosecond x-ray pulses from a synchrotron supports the following structural dynamics, with ∼0.01 angstrom spatial resolution and ∼100 picosecond time resolution: The loss of one iodine atom from C[sub 2]H[sub 4]I[sub 2] leads to the C-I-C triangular geometry of CH[sub 2]ICH[sub 2]•. This transient C[sub 2]H[sub 4]I then binds to an iodine atom to form a new species, the C[sub 2]H[sub 4]I-I isomer, which eventually decays into C[sub 2]H[sub 4] + I[sub 2]. Solvent dynamics were also extracted from the data, revealing a change in the solvent cage geometry, heating, and thermal expansion. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Science (pre-March 2025) is the property of American Association for the Advancement of Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1126/science.1114782
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        Text: English
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        PageCount: 5
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      – SubjectFull: Molecular structure
        Type: general
      – SubjectFull: Chemical structure
        Type: general
      – SubjectFull: X-ray diffraction
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      – SubjectFull: Alkenes
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      – SubjectFull: Molecular dynamics
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      – SubjectFull: Strains & stresses (Mechanics)
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    Titles:
      – TitleFull: Ultrafast X-ray Diffraction of Transient Molecular Structures in Solution.
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            NameFull: Ihee, H.
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            NameFull: Kim, T.K.
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            NameFull: Kong, Q.Y.
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            NameFull: Cammarata, M.
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            NameFull: Lee, J.H.
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              M: 08
              Text: 8/19/2005
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              Y: 2005
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              Value: 309
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