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Solvent Effects on the UV (n → π*) and NMR (17O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER Force Field for an Integrated MD/DFT/PCM Approach

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Abstract

A modified AMBER force field has been developed and used to compute UV and NMR spectra of acetone in aqueous solution by an integrated computational tool rooted in the density functional theory, the polarizable continuum model, and classical molecular dynamics. The results show that, provided that classical force fields are carefully reparameterized and validated, they can be part of a robust and effective approach, which can be used also by non-specialists and provides a general and powerful complement to experimental techniques.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università di Napoli “Federico II”, Complesso Universitario Monte S. Angelo, via Cintia, 80126, Napoli, Italy

    Michele Pavone, Orlando Crescenzi, Giovanni Morelli, Nadia Rega & Vincenzo Barone

Authors
  1. Michele Pavone
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  2. Orlando Crescenzi
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  3. Giovanni Morelli
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  4. Nadia Rega
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  5. Vincenzo Barone
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Correspondence to Vincenzo Barone.

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Pavone, M., Crescenzi, O., Morelli, G. et al. Solvent Effects on the UV (n → π*) and NMR (17O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER Force Field for an Integrated MD/DFT/PCM Approach. Theor Chem Acc 116, 456–461 (2006). https://doi.org/10.1007/s00214-006-0098-0

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  • DOI: https://doi.org/10.1007/s00214-006-0098-0

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