Solvent Effects and Aggregation Phenomena Studied by Vibrational Optical Activity and Molecular Dynamics: The Case of Pantolactone

Simone Ghidinelli, Sergio Abbate, Jun Koshoubu, Yasuyuki Araki, Takehiko Wada, Giovanna Longhi

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Raman and Raman optical activity (ROA), IR, and vibrational circular dichroism (VCD) spectra of (R)- and (S)-pantolactone have been recorded in three solvents. ROA has been employed on water and DMSO solutions, VCD on DMSO and CCl4 solutions. In the last solvent, monomer-dimer equilibrium is present. Due to the low conformational flexibility of the isolated molecule and to the possibility of aggregation, this compound has been used here to test different protocols for computation of the spectroscopic responses taking into account solvent effects. Molecular dynamics (MD) simulations have been carried out together with statistical clustering methods based on collective variables to extract the structures needed to calculate the spectra. Quantum mechanical DFT calculations based on PCM are compared with approaches based on different representations of the solvent shell (MM or QM level). Appropriate treatment of the solvent permits obtaining of good band-shapes, with the added advantage that the MD analysis allows one to take into account flexibility of dimeric structures justifying the broadness of observed bands and the absence of intense VCD couplets in the carbonyl and OH stretching regions.

Original languageEnglish
Pages (from-to)4512-4526
Number of pages15
JournalJournal of Physical Chemistry B
Volume124
Issue number22
DOIs
Publication statusPublished - 2020 Jun 4

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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