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Updated: Apr 21, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Perturbative multireference configuration interaction (CI-MRPT2) calculations in a focused dynamical approach: a
Ivo Cacelli1,2, Alessandro Ferretti2, Giacomo Prampolini2
1†Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 3, I-56124 Pisa, Italy.
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.
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