| Solvent Stokes' shifts revisited: application and comparison of Thompson-Schweizer-Chandler-Song-Marcus theories with Ooshika-Bakshiev-Lippert theories. | |
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MedLine Citation:
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PMID: 19053549 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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The "classical" treatment of solvent Stokes' shifts has been with us for 50 years or more. Twenty-five years ago, aided by new statistical mechanical underpinnings of liquid-state theory, Chandler and others [Thompson, M.; Schweizer, K.; Chandler, D. J. Chem. Phys. 1982, 76, 1128-1135. Schweizer, K.; Chandler, D. J. Chem. Phys. 1983, 78, 4118-4125. Song, X.; Chandler, D.; Marcus, R. J. Phys. Chem. 1996, 100, 11954-959.] developed newer approaches to predicting solvent shifts. I employ these here in a direct comparison with the older methods for three molecules of general interest in four different solvents. I also suggest new routes to future methods that may retain the advantages of both methods. |
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Authors:
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William Kirk |
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Publication Detail:
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Type: Comparative Study; Journal Article; Research Support, N.I.H., Extramural |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: 112 ISSN: 1520-5215 ISO Abbreviation: J Phys Chem A Publication Date: 2008 Dec |
Date Detail:
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Created Date: 2008-12-19 Completed Date: 2009-02-26 Revised Date: 2010-09-23 |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: United States |
Other Details:
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Languages: eng Pagination: 13609-21 Citation Subset: IM |
Affiliation:
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Mayo Clinic College of Medicine, Rochester, Minnesota 55905, USA. |
Export Citation:
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APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
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Acetamides
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chemistry Algorithms Cyclohexanes / chemistry Indoles / chemistry Methanol / chemistry Models, Chemical* Naphthalenes / chemistry Phenols / chemistry Quantum Theory* Solvents / chemistry* Thermodynamics Water / chemistry |
| Grant Support | |
ID/Acronym/Agency:
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GM34847/GM/NIGMS NIH HHS; R01 GM034847-15/GM/NIGMS NIH HHS; R01 GM034847-16/GM/NIGMS NIH HHS |
| Chemical | |
Reg. No./Substance:
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0/Acetamides; 0/Cyclohexane; 0/Cyclohexanes; 0/Indoles; 0/Naphthalenes; 0/Phenols; 0/Solvents; 67-56-1/Methanol; 7732-18-5/Water |
| Comments/Corrections | |
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