Perturbative Multireference Configuration Interaction (CI-MRPT2) Calculations in a Focused Dynamical Approach: A Computational Study of Solvatochromism in Pyrimidine (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Perturbative Multireference Configuration Interaction (CI-MRPT2) Calculations in a Focused Dynamical Approach: A Computational Study of Solvatochromism in Pyrimidine (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1021/jp509877q (literal)

Alternative label

• Ivo Cacelli, Alessandro Ferretti and Giacomo Prampolini (2014)
  Perturbative Multireference Configuration Interaction (CI-MRPT2) Calculations in a Focused Dynamical Approach: A Computational Study of Solvatochromism in Pyrimidine
  in The journal of physical chemistry. A. (Online)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Ivo Cacelli, Alessandro Ferretti and Giacomo Prampolini (literal)

Rivista

• ?The ?journal of physical chemistry. A. (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 3, I-56124 Pisa, Italy Area della Ricerca, Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), via G. Moruzzi 1, I-56124 Pisa, Italy (literal)

Titolo

• Perturbative Multireference Configuration Interaction (CI-MRPT2) Calculations in a Focused Dynamical Approach: A Computational Study of Solvatochromism in Pyrimidine (literal)

Abstract

• We have investigated solvatochromic effects over a solvent series of increasing polarity on the prototype molecule pyrimidine as a solute species. The line shape profiles, obtained by a time-dependent approach based on quantum mechanical calculations performed over frames sampled from classical molecular dynamics trajectories, were directly compared to the available experimental bands. The multireference configuration interaction second-order perturbation (CI-MRPT2) calculations are in quantitative agreement with the experiment. The results also confirm how nonprotic solvents can be confidently modeled by continuous solvation models as the polarizable continuum model, whereas protic solvents, as water, require the inclusion of explicit solvent molecules to account for the effects of hydrogen bonds. (literal)

Prodotto di

• Institute of chemistry of organometallic compounds (ICCOM) (Istituto)

Autore CNR

• GIACOMO PRAMPOLINI (Unità di personale interno)
• ALESSANDRO FERRETTI (Unità di personale interno)

Incoming links:

Prodotto

• Institute of chemistry of organometallic compounds (ICCOM) (Istituto)

Autore CNR di

• ALESSANDRO FERRETTI (Unità di personale interno)
• GIACOMO PRAMPOLINI (Unità di personale interno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• ?The ?journal of physical chemistry. A. (Rivista)