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• W1968044873 endingPage "034507" @default.
• W1968044873 startingPage "034507" @default.
• W1968044873 abstract "The entire ultraviolet-visible absorption spectrum of benzophenone in water is studied and compared with the same spectrum in gas phase. Five transitions are considered, and the corresponding solvatochromic shifts are obtained and compared to experiment. Using a sequential procedure of Monte Carlo simulations and quantum mechanical calculations, liquid configurations were generated and an averaged spectrum of the solution was calculated. The solute polarization was included by an iterative procedure where the atomic charges of the solute were obtained as an average with the solvent distribution. The calculated average dipole moment of benzophenone in water, with MP2∕6-31++G(d,p), converges to the value of 5.84±0.05D, 88% larger than the gas-phase value of 3.11D. Using 100 statistically uncorrelated configurations and solvation shells with 235 explicit water molecules selected by a minimum-distance distribution of solvent shells, instead of the usual radial distribution, the excitation energies were obtained from solute-solvent all-valence-electron INDO/CIS calculations. The shift of the weak n-π* transition is obtained as 2045±40cm−1 and the strong and broad π-π* shift as −1790±30cm−1. These results are in good agreement with the experimental values of 2200 and −1600cm−1, respectively. Standard procedure used by common force fields to generate atomic charges to describe the electrostatic moments of the solute, with HF∕6-31G(d), gives a dipole moment of 3.64D. Using these standard charges in the simulation, the average shifts are calculated as 1395±35 and −1220±25cm−1, both about 600cm−1 smaller in magnitude than those obtained with the average converged fully polarized solute. The influence of the solute polarization in the solute-solvent interaction and, in particular, in solute-solvent hydrogen bonds is analyzed." @default.
• W1968044873 created "2016-06-24" @default.
• W1968044873 creator A5006860886 @default.
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• W1968044873 date "2007-01-21" @default.
• W1968044873 modified "2023-09-30" @default.
• W1968044873 title "Solvent effects on the UV-visible absorption spectrum of benzophenone in water: A combined Monte Carlo quantum mechanics study including solute polarization" @default.
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• W1968044873 doi "https://doi.org/10.1063/1.2426346" @default.
• W1968044873 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17249884" @default.
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