Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of (S)-1-indanol

Physical Chemistry Chemical Physics : PCCP
Katia Le Barbu-DebusAnne Zehnacker

Abstract

The influence of flexibility and hydrogen bond formation on the IR absorption and vibrational circular dichroism (VCD) spectrum of a floppy protic molecule, namely, (S)-1-indanol, is studied in both non-polar CCl4 and polar DMSO solvents. The experimental IR absorption and VCD spectra obtained by Fourier transform spectroscopy are interpreted using both static density functional theory (DFT) calculations and first principles molecular dynamics (FPMD) within DFT, using the nuclear velocity perturbation theory (NVPT). Simulation of the spectra based on static optimised geometries is not sufficient in CCl4 and going beyond static calculations is mandatory for satisfactorily reproducing the VCD spectra. The FPMD results obtained in DMSO indicate that (S)-1-indanol is hydrogen-bonded to one DMSO molecule. As a result, static "cluster-in-the-bulk" DFT calculations in which the solute-solvent interaction is modeled as the most stable (S)-1-indanol:DMSO complexes in a DMSO continuum yield satisfactory agreement with the experiment. Correspondence between experimental and simulated spectra is slightly improved when the VCD spectrum is calculated as the summed contributions of snapshots extracted from FPMD trajectories, due to better sam...Continue Reading

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Citations

Dec 25, 2019·Physical Chemistry Chemical Physics : PCCP·Luisa WeirichChristian Merten
May 27, 2020·Physical Chemistry Chemical Physics : PCCP·Luisa WeirichChristian Merten
Feb 25, 2021·Physical Chemistry Chemical Physics : PCCP·A O Hernandez-CastilloSandra Eibenberger-Arias
Apr 23, 2021·Chemical Communications : Chem Comm·Daniel P DemarqueChristian Merten
Nov 4, 2020·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Prasad L PolavarapuIbrahim Ibnusaud
Aug 10, 2021·Physical Chemistry Chemical Physics : PCCP·Sascha JähnigenRodolphe Vuilleumier

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Methods Mentioned

BETA
circular dichroism

Software Mentioned

CPMD
MacroModel
CP2K
NVPT
Schrödinger
Gaussian
FPMD

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