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  Solvent-mediated folding in dicarboxylate dianions: aliphatic chain length dependence and origin of the IR intensity quenching

Wanko, M., Wende, T., Saralegui, M. M., Jiang, L., Rubio, A., & Asmis, K. R. (2013). Solvent-mediated folding in dicarboxylate dianions: aliphatic chain length dependence and origin of the IR intensity quenching. Physical Chemistry Chemical Physics, 15(47), 20463-20472. doi:10.1039/C3CP52824C.

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 Creators:
Wanko, Marius, Author
Wende, Torsten1, Author              
Saralegui, Marta Montes, Author
Jiang, Ling, Author
Rubio, Angel2, Author              
Asmis, Knut R.1, Author              
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1Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
2Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 Abstract: We combine infrared photodissociation spectroscopy with quantum chemical calculations to characterize the hydration behavior of microsolvated dicarboxylate dianions, (CH2)m(COO-)2·(H2O)n, as a function of the aliphatic chain length m. We find evidence for solvent-mediated folding transitions, signaled by the intensity quenching of the symmetric carboxylate stretching modes, for all three species studied (m = 2, 4, 8). The number of water molecules required to induce folding increases monotonically with the chain length and is n = 9–12, n = 13, and n = 18–19 for succinate (m = 2), adipate (m = 4), and sebacate (m = 8), respectively. In the special case of succinate, the structural transition is complicated by the possibility of bridging water molecules that bind to both carboxylates with merely minimal chain deformation. On the basis of vibrational calculations on a set of model systems, we identify the factors responsible for intensity quenching. In particular, we find that the effect of hydrogen bonds on the carboxylate stretching mode intensities is strongly orientation dependent.

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Language(s): eng - English
 Dates: 2013-07-052013-10-152013-10-152013-12-21
 Publication Status: Published in print
 Pages: 10
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C3CP52824C
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Project name : DYNAMO - Dynamical processes in open quantum systems: pushing the frontiers of theoretical spectroscopy
Grant ID : 267374
Funding program : Funding Programme 7 (FP7)
Funding organization : European Commission (EC)

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Title: Physical Chemistry Chemical Physics
Source Genre: Journal
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Publ. Info: Cambridge [England] : Royal Society of Chemistry
Pages: - Volume / Issue: 15 (47) Sequence Number: - Start / End Page: 20463 - 20472 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1