Solvent Stokes' shifts revisited: application and comparison of Thompson-Schweizer-Chandler-Song-Marcus theories with Ooshika-Bakshiev-Lippert theories.
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.
Kirk
William
W
Mayo Clinic College of Medicine, Rochester, Minnesota 55905, USA.
D000081:Acetamides / Q000737:chemistry; D000465:Algorithms; D003510:Cyclohexanes / Q000737:chemistry; D007211:Indoles / Q000737:chemistry; D000432:Methanol / Q000737:chemistry; D008956:Models, Chemical; D009281:Naphthalenes / Q000737:chemistry; D010636:Phenols / Q000737:chemistry; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D000081:Acetamides; D003510:Cyclohexanes; D007211:Indoles; D009281:Naphthalenes; D010636:Phenols; D012997:Solvents; D014867:Water; C506365:Cyclohexane; D000432:Methanol