Determining the charge distribution and the direction of bond cleavage with femtosecond anisotropic x-ray liquidography
Energy, structure, and charge are fundamental quantities characterizing a molecule. Whereas the energy flow and structure change in chemical reactions are experimentally characterized, determining the atomic charges of a molecule in solution has been elusive, even for a triatomic molecule such as tr...
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Published in | Nature communications Vol. 13; no. 1; p. 522 |
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Main Authors | , , , , , , , |
Format | Journal Article |
Language | English |
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Nature Publishing Group UK
26.01.2022
Nature Publishing Group Nature Portfolio |
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Abstract | Energy, structure, and charge are fundamental quantities characterizing a molecule. Whereas the energy flow and structure change in chemical reactions are experimentally characterized, determining the atomic charges of a molecule in solution has been elusive, even for a triatomic molecule such as triiodide ion, I
3
−
. Moreover, it remains to be answered how the charge distribution is coupled to the molecular geometry; which I-I bond, if two I-I bonds are unequal, dissociates depending on the electronic state. Here, femtosecond anisotropic x-ray solution scattering allows us to provide the following answers in addition to the overall rich structural dynamics. The analysis unravels that the negative charge of I
3
−
is highly localized on the terminal iodine atom forming the longer bond with the central iodine atom, and the shorter I-I bond dissociates in the excited state, whereas the longer one in the ground state. We anticipate that this work may open a new avenue for studying the atomic charge distribution of molecules in solution and taking advantage of orientational information in anisotropic scattering data for solution-phase structural dynamics.
Tracking the flow of charge in reacting molecules may provide key insight into reaction mechanisms, but is particularly challenging in liquid solutions. Here the authors, by analyzing the isotropic and anisotropic scattering signal in femtosecond time resolved X-ray liquidography, determine the charge localization and structural changes during photodissociation of the triiodide anion I
3
- |
---|---|
AbstractList | Abstract
Energy, structure, and charge are fundamental quantities characterizing a molecule. Whereas the energy flow and structure change in chemical reactions are experimentally characterized, determining the atomic charges of a molecule in solution has been elusive, even for a triatomic molecule such as triiodide ion, I
3
−
. Moreover, it remains to be answered how the charge distribution is coupled to the molecular geometry; which I-I bond, if two I-I bonds are unequal, dissociates depending on the electronic state. Here, femtosecond anisotropic x-ray solution scattering allows us to provide the following answers in addition to the overall rich structural dynamics. The analysis unravels that the negative charge of I
3
−
is highly localized on the terminal iodine atom forming the longer bond with the central iodine atom, and the shorter I-I bond dissociates in the excited state, whereas the longer one in the ground state. We anticipate that this work may open a new avenue for studying the atomic charge distribution of molecules in solution and taking advantage of orientational information in anisotropic scattering data for solution-phase structural dynamics. Tracking the flow of charge in reacting molecules may provide key insight into reaction mechanisms, but is particularly challenging in liquid solutions. Here the authors, by analyzing the isotropic and anisotropic scattering signal in femtosecond time resolved X-ray liquidography, determine the charge localization and structural changes during photodissociation of the triiodide anion I3 - Energy, structure, and charge are fundamental quantities characterizing a molecule. Whereas the energy flow and structure change in chemical reactions are experimentally characterized, determining the atomic charges of a molecule in solution has been elusive, even for a triatomic molecule such as triiodide ion, I3−. Moreover, it remains to be answered how the charge distribution is coupled to the molecular geometry; which I-I bond, if two I-I bonds are unequal, dissociates depending on the electronic state. Here, femtosecond anisotropic x-ray solution scattering allows us to provide the following answers in addition to the overall rich structural dynamics. The analysis unravels that the negative charge of I3− is highly localized on the terminal iodine atom forming the longer bond with the central iodine atom, and the shorter I-I bond dissociates in the excited state, whereas the longer one in the ground state. We anticipate that this work may open a new avenue for studying the atomic charge distribution of molecules in solution and taking advantage of orientational information in anisotropic scattering data for solution-phase structural dynamics.Tracking the flow of charge in reacting molecules may provide key insight into reaction mechanisms, but is particularly challenging in liquid solutions. Here the authors, by analyzing the isotropic and anisotropic scattering signal in femtosecond time resolved X-ray liquidography, determine the charge localization and structural changes during photodissociation of the triiodide anion I3- Energy, structure, and charge are fundamental quantities characterizing a molecule. Whereas the energy flow and structure change in chemical reactions are experimentally characterized, determining the atomic charges of a molecule in solution has been elusive, even for a triatomic molecule such as triiodide ion, I 3 − . Moreover, it remains to be answered how the charge distribution is coupled to the molecular geometry; which I-I bond, if two I-I bonds are unequal, dissociates depending on the electronic state. Here, femtosecond anisotropic x-ray solution scattering allows us to provide the following answers in addition to the overall rich structural dynamics. The analysis unravels that the negative charge of I 3 − is highly localized on the terminal iodine atom forming the longer bond with the central iodine atom, and the shorter I-I bond dissociates in the excited state, whereas the longer one in the ground state. We anticipate that this work may open a new avenue for studying the atomic charge distribution of molecules in solution and taking advantage of orientational information in anisotropic scattering data for solution-phase structural dynamics. Tracking the flow of charge in reacting molecules may provide key insight into reaction mechanisms, but is particularly challenging in liquid solutions. Here the authors, by analyzing the isotropic and anisotropic scattering signal in femtosecond time resolved X-ray liquidography, determine the charge localization and structural changes during photodissociation of the triiodide anion I 3 - Energy, structure, and charge are fundamental quantities characterizing a molecule. Whereas the energy flow and structure change in chemical reactions are experimentally characterized, determining the atomic charges of a molecule in solution has been elusive, even for a triatomic molecule such as triiodide ion, I3-. Moreover, it remains to be answered how the charge distribution is coupled to the molecular geometry; which I-I bond, if two I-I bonds are unequal, dissociates depending on the electronic state. Here, femtosecond anisotropic x-ray solution scattering allows us to provide the following answers in addition to the overall rich structural dynamics. The analysis unravels that the negative charge of I3- is highly localized on the terminal iodine atom forming the longer bond with the central iodine atom, and the shorter I-I bond dissociates in the excited state, whereas the longer one in the ground state. We anticipate that this work may open a new avenue for studying the atomic charge distribution of molecules in solution and taking advantage of orientational information in anisotropic scattering data for solution-phase structural dynamics. Energy, structure, and charge are fundamental quantities characterizing a molecule. Whereas the energy flow and structure change in chemical reactions are experimentally characterized, determining the atomic charges of a molecule in solution has been elusive, even for a triatomic molecule such as triiodide ion, I . Moreover, it remains to be answered how the charge distribution is coupled to the molecular geometry; which I-I bond, if two I-I bonds are unequal, dissociates depending on the electronic state. Here, femtosecond anisotropic x-ray solution scattering allows us to provide the following answers in addition to the overall rich structural dynamics. The analysis unravels that the negative charge of I is highly localized on the terminal iodine atom forming the longer bond with the central iodine atom, and the shorter I-I bond dissociates in the excited state, whereas the longer one in the ground state. We anticipate that this work may open a new avenue for studying the atomic charge distribution of molecules in solution and taking advantage of orientational information in anisotropic scattering data for solution-phase structural dynamics. |
ArticleNumber | 522 |
Author | Kim, Jong Goo Choi, Eun Hyuk Heo, Jun Kim, Jungmin Lee, Seonggon Ihee, Hyotcherl Ki, Hosung Ahn, Doo-Sik |
Author_xml | – sequence: 1 givenname: Jun orcidid: 0000-0002-6625-7349 surname: Heo fullname: Heo, Jun organization: Department of Chemistry and KI for the BioCentury, Korea Advanced Institute of Science and Technology (KAIST), Center for Advanced Reaction Dynamics, Institute for Basic Science (IBS) – sequence: 2 givenname: Jong Goo orcidid: 0000-0002-9267-7697 surname: Kim fullname: Kim, Jong Goo organization: Department of Chemistry and KI for the BioCentury, Korea Advanced Institute of Science and Technology (KAIST), Center for Advanced Reaction Dynamics, Institute for Basic Science (IBS) – sequence: 3 givenname: Eun Hyuk surname: Choi fullname: Choi, Eun Hyuk organization: Department of Chemistry and KI for the BioCentury, Korea Advanced Institute of Science and Technology (KAIST), Center for Advanced Reaction Dynamics, Institute for Basic Science (IBS) – sequence: 4 givenname: Hosung surname: Ki fullname: Ki, Hosung organization: Department of Chemistry and KI for the BioCentury, Korea Advanced Institute of Science and Technology (KAIST), Center for Advanced Reaction Dynamics, Institute for Basic Science (IBS) – sequence: 5 givenname: Doo-Sik surname: Ahn fullname: Ahn, Doo-Sik organization: Department of Chemistry and KI for the BioCentury, Korea Advanced Institute of Science and Technology (KAIST), Center for Advanced Reaction Dynamics, Institute for Basic Science (IBS) – sequence: 6 givenname: Jungmin orcidid: 0000-0001-9550-3038 surname: Kim fullname: Kim, Jungmin organization: Department of Chemistry and KI for the BioCentury, Korea Advanced Institute of Science and Technology (KAIST), Center for Advanced Reaction Dynamics, Institute for Basic Science (IBS) – sequence: 7 givenname: Seonggon orcidid: 0000-0002-3434-2418 surname: Lee fullname: Lee, Seonggon organization: Department of Chemistry and KI for the BioCentury, Korea Advanced Institute of Science and Technology (KAIST), Center for Advanced Reaction Dynamics, Institute for Basic Science (IBS) – sequence: 8 givenname: Hyotcherl orcidid: 0000-0003-0397-5965 surname: Ihee fullname: Ihee, Hyotcherl email: hyotcherl.ihee@kaist.ac.kr organization: Department of Chemistry and KI for the BioCentury, Korea Advanced Institute of Science and Technology (KAIST), Center for Advanced Reaction Dynamics, Institute for Basic Science (IBS) |
BackLink | https://www.ncbi.nlm.nih.gov/pubmed/35082327$$D View this record in MEDLINE/PubMed |
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Snippet | Energy, structure, and charge are fundamental quantities characterizing a molecule. Whereas the energy flow and structure change in chemical reactions are... Abstract Energy, structure, and charge are fundamental quantities characterizing a molecule. Whereas the energy flow and structure change in chemical reactions... Tracking the flow of charge in reacting molecules may provide key insight into reaction mechanisms, but is particularly challenging in liquid solutions. Here... |
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SubjectTerms | 119/118 639/638/440/94 639/638/440/950 Anisotropy Charge distribution Chemical reactions Dynamic structural analysis Electron states Energy charge Energy flow Humanities and Social Sciences Iodine Localization Molecular structure multidisciplinary Photodissociation Reaction mechanisms Scattering Science Science (multidisciplinary) |
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Title | Determining the charge distribution and the direction of bond cleavage with femtosecond anisotropic x-ray liquidography |
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