Selected features of the polarizable continuum model for the representation of solvation

The characteristics of a computational method addressing the description of solvent effects are here presented in a concise way, by selecting for the presentation a topic of large interest, i.e., the electronic, electric, and magnetic properties of molecules. The selection of these properties imposes a choice on the computational methods. They must be of quantum ab initio nature, and possibly treated at a high level of the quantum theory. In such a framework, continuum models are more adequate than the alternative models based on a discrete description of the solvent, because of the high computational cost associated with discrete models coupled to high quantum mechanics levels. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 855–867 DOI: 10.1002/wcms.54

[1]  Jacopo Tomasi,et al.  Enhanced response properties of a chromophore physisorbed on a metal particle , 2001 .

[2]  R. Cammi.  The Hartree–Fock calculation of the magnetic properties of molecular solutes , 1998 .

[3]  J. Tomasi,et al.  Thirty years of continuum solvation chemistry: a review, and prospects for the near future , 2004 .

[4]  B. Mennucci,et al.  Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model , 2010 .

[5]  Jacopo Tomasi,et al.  Theoretical Approach to the Calculation of Vibrational Raman Spectra in Solution within the Polarizable Continuum Model , 2001 .

[6]  J. Tomasi,et al.  Theoretical evaluation of Raman spectra and enhancement factors for a molecule adsorbed on a complex-shaped metal particle , 2001 .

[7]  Jacopo Tomasi,et al.  Molecular properties in solution described with a continuum solvation model , 2002 .

[8]  R. Bonaccorsi,et al.  The effect of the solvent in electronic transitions: some recent developments in the continuum model , 1984 .

[9]  David Beljonne,et al.  Does Förster theory predict the rate of electronic energy transfer for a model dyad at low temperature? , 2008, The journal of physical chemistry. B.

[10]  C. Curutchet,et al.  Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces. , 2006, The Journal of chemical physics.

[11]  J. Tomasi,et al.  Solvation response in water: a study based on molecular dynamics simulations and quantum mechanical calculations , 2005 .

[12]  Jacopo Tomasi,et al.  How solvent controls electronic energy transfer and light harvesting. , 2007, The journal of physical chemistry. B.

[13]  Roberto Cammi,et al.  Quantum-Mechanical Continuum Solvation Study of the Polarizability of Halides at the Water/Air Interface , 2004 .

[14]  Jacopo Tomasi,et al.  A computational ab-initio model for the evaluation of thermodynamic functions for solvent transfer processes. , 1990 .

[15]  Donald G Truhlar,et al.  Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies. , 2010, Journal of chemical theory and computation.

[16]  J. Tomasi,et al.  Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model , 2000 .

[17]  J. Tomasi,et al.  Electronic and vibrational dynamic solvent effects on Raman spectra , 2001 .

[18]  B. Mennucci,et al.  Solvation of coumarin 153 in supercritical fluoroform. , 2006, The journal of physical chemistry. B.

[19]  V. Barone,et al.  On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation. , 2010, Journal of chemical theory and computation.

[20]  Jacopo Tomasi,et al.  Nonequilibrium solvation: An ab initio quantum‐mechanical method in the continuum cavity model approximation , 1993 .

[21]  C. Cappelli.  Continuum solvation approaches to vibrational properties , 2007 .

[22]  Jacopo Tomasi,et al.  Theoretical determination of the gibbs energy of solution and transfer between immiscible solvents, with comments on the dynamics of phase transfer , 1990 .

[23]  T. Vreven,et al.  Density functional study of the optical rotation of glucose in aqueous solution. , 2004, The Journal of organic chemistry.

[24]  J. Tomasi,et al.  Medium effects on the properties of chemical systems: Electric and magnetic response of donor–acceptor systems within the polarizable continuum model , 1999 .

[25]  B. Mennucci,et al.  Nonplasmonic Metal Particles as Excitation Energy Transfer Acceptors: an Unexpected Efficiency Revealed by Quantum Mechanics , 2009 .

[26]  J. Tomasi,et al.  Analytical derivatives for molecular solutes. III. Hartree–Fock static polarizability and hyperpolarizabilities in the polarizable continuum model , 1996 .

[27]  J. Tomasi,et al.  Electronic excitation energies of molecules in solution: state specific and linear response methods for nonequilibrium continuum solvation models. , 2005, The Journal of chemical physics.

[28]  J. Tomasi,et al.  Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model , 1999 .

[29]  J. Tomasi,et al.  Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes , 2000 .

[30]  J. Tomasi,et al.  Electron correlation and solvation effects. II. The description of the vibrational properties of a water molecule in a dielectric given by the application of the polarizable continuum model with inclusion of correlation effects , 1991 .

[31]  M. Pavanello,et al.  Quantum-mechanical studies of NMR properties of solutes in liquid crystals: a new strategy to determine orientational order parameters. , 2005, The Journal of chemical physics.

[32]  J. Tomasi,et al.  Modern Theories of Continuum Models , 2007 .

[33]  J. Tomasi,et al.  Nonequilibrium solvation theory for the polarizable continuum model: A new formulation at the SCF level with application to the case of the frequency‐dependent linear electric response function , 1995 .

[34]  Jacopo Tomasi,et al.  On the Calculation of Local Field Factors for Microscopic Static Hyperpolarizabilities of Molecules in Solution with the Aid of Quantum-Mechanical Methods , 1998 .

[35]  Jacopo Tomasi,et al.  Surface enhanced Raman scattering from a single molecule adsorbed on a metal particle aggregate: A theoretical study , 2002 .

[36]  I. Fdez. Galván,et al.  Quantum mechanical methods applied to excitation energy transfer: a comparative analysis on excitation energies and electronic couplings. , 2008, The Journal of chemical physics.

[37]  R. Bonaccorsi,et al.  Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects , 1983 .

[38]  B. Mennucci,et al.  Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model , 1999 .

[39]  F. Lipparini,et al.  Embedding effects on charge-transport parameters in molecular organic materials. , 2007, The Journal of chemical physics.

[40]  J. Tomasi,et al.  Electronic excitation energies of molecules in solution within continuum solvation models: investigating the discrepancy between state-specific and linear-response methods. , 2005, The Journal of chemical physics.

[41]  J. Tomasi,et al.  Quantum mechanical calculations coupled with a dynamical continuum model for the description of dielectric relaxation: Time dependent Stokes shift of coumarin C153 in polar solvents , 2003 .

[42]  J. Tomasi,et al.  Lifetimes of electronic excited states of a molecule close to a metal surface , 2003 .

[43]  C. Cramer,et al.  Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics. , 1999, Chemical reviews.

[44]  Benedetta Mennucci,et al.  Fluorescence Enhancement of Chromophores Close to Metal Nanoparticles. Optimal Setup Revealed by the Polarizable Continuum Model , 2009 .

[45]  Jacopo Tomasi,et al.  Solvent effects on nuclear shieldings: continuum or discrete solvation models to treat hydrogen bond and polarity effects? , 2001 .

[46]  Luca Frediani,et al.  Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model. , 2006, The journal of physical chemistry. A.

[47]  Jacopo Tomasi,et al.  Glycine and alanine: a theoretical study of solvent effects upon energetics and molecular response properties , 2000 .

[48]  P. Curmi,et al.  Ultrafast light harvesting dynamics in the cryptophyte phycocyanin 645 , 2007, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

[49]  Jacopo Tomasi,et al.  Vibrational circular dichroism within the polarizable continuum model: a theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution , 2002 .

[50]  Jacopo Tomasi,et al.  A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics , 1997 .

[51]  J. C. Contador,et al.  Applications of the basic polarizable continuum model. A study of the vibrational properties of diatomic solutes , 1990 .

[52]  Jacopo Tomasi,et al.  Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent , 1994 .

[53]  R. Bonaccorsi,et al.  A preliminary report on a quantum-mechanical model for the energetics of a solute at the surface separating two immiscible liquid phases , 1989 .

[54]  J. Tomasi,et al.  Analytical Hartree–Fock calculation of the dynamical polarizabilities α, β, and γ of molecules in solution , 1996 .

[55]  Jacopo Tomasi,et al.  Excitation energies of a molecule close to a metal surface , 2002 .

[56]  C. Curutchet,et al.  Towards a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems. II. The through-bond contribution. , 2007, The journal of physical chemistry. B.

[57]  O. Andreussi,et al.  Semiempirical (ZINDO-PCM) approach to predict the radiative and nonradiative decay rates of a molecule close to metal particles. , 2006, The journal of physical chemistry. B.

[58]  Roberto Cammi,et al.  How solvent controls electronic energy transfer and light harvesting: toward a quantum-mechanical description of reaction field and screening effects. , 2007, The journal of physical chemistry. B.

[59]  Christian Silvio Pomelli,et al.  n-Alkyl alcohols at the water/vapour and water/benzene interfaces: a study on phase transfer energies , 2000 .

[60]  Roberto Cammi,et al.  Continuum Solvation Models in Chemical Physics , 2007 .

[61]  K. Müllen,et al.  Superexchange-mediated electronic energy transfer in a model dyad. , 2010, Physical chemistry chemical physics : PCCP.

[62]  J. Kongsted,et al.  Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model. , 2009, Journal of chemical theory and computation.

[63]  Jacopo Tomasi,et al.  Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape. , 2004, The Journal of chemical physics.

[64]  J. Tomasi,et al.  A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase , 2007 .

[65]  J. Tomasi,et al.  Studying SERS from Metal Nanoparticles and Nanoparticles Aggregates with Continuum Models , 2006 .

[66]  K. Ruud,et al.  Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach , 2003 .

[67]  Benedetta Mennucci,et al.  Fretting about FRET: failure of the ideal dipole approximation. , 2009, Biophysical journal.

[68]  B. Mennucci,et al.  Ab initio model to predict NMR shielding tensors for solutes in liquid crystals , 2003 .

[69]  Jacopo Tomasi,et al.  Excited states and solvatochromic shifts within a nonequilibrium solvation approach: A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level , 1998 .

[70]  C. Curutchet,et al.  Toward a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems. , 2005, Journal of the American Chemical Society.

[71]  J. Tomasi,et al.  Quantum mechanical continuum solvation models. , 2005, Chemical reviews.

[72]  Jacopo Tomasi,et al.  A polarizable continuum model for molecules at diffuse interfaces. , 2004, The Journal of chemical physics.

[73]  J. Tomasi,et al.  Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects , 1981 .

[74]  J. Tomasi,et al.  Solvent effects on vibrational modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones , 2001 .

[75]  R. Bonaccorsi,et al.  On the free energy changes of a solution in light absorption or emission processes , 1983 .

[76]  Benedetta Mennucci,et al.  How to model solvation of peptides? Insights from a quantum mechanical and molecular dynamics study of N-methylacetamide. 2. 15N and 17O nuclear shielding in water and in acetone. , 2005, The journal of physical chemistry. B.

[77]  C. Curutchet,et al.  A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings. , 2010, Journal of chemical theory and computation.

[78]  J. Tomasi,et al.  A simple model for molecular vibrations in solution: Application to hydrogen fluoride and its dimer in polar and non-polar solvents , 1987 .

[79]  J. Tomasi,et al.  Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules , 2002 .

[80]  Jacopo Tomasi,et al.  Excitation energy transfer (EET) between molecules in condensed matter: a novel application of the polarizable continuum model (PCM). , 2004, Journal of Chemical Physics.

[81]  Jacopo Tomasi,et al.  On the Calculation of Infrared Intensities in Solution within the Polarizable Continuum Model , 2000 .

[82]  J. Tomasi,et al.  Solvation dynamics in acetonitrile: a study incorporating solute electronic response and nuclear relaxation. , 2005, The journal of physical chemistry. B.

[83]  Jacopo Tomasi,et al.  Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory. , 2006, The Journal of chemical physics.

[84]  R. Bonaccorsi,et al.  Influence of a liquid-liquid phase boundary on the energetics of a molecular solute , 1990 .