Issue 1, 2006

DFT study of vibrational circular dichroismspectra of d-lactic acid–water complexes

Abstract

This paper presents a discussion of the interaction energies, conformations, vibrational absorption (VA, harmonic and anharmonic) and vibrational circular dichroism (VCD) spectra for conformers of monomeric chiral D(−)-lactic acid and their complexes with water at the DFT(B3LYP)/aug-cc-pVDZ and DFT(B3LYP)/aug-cc-pVTZ levels. A detailed analysis has been performed principally for the two most stable complexes with water, differing by lactic acid conformation. The VCD spectra were found to be sensitive to conformational changes of both free and complexed molecules, and to be especially useful for discriminating between different chiral forms of intermolecular hydrogen bonding complexes. In particular, we show that the VCD modes of an achiral water molecule after complex formation acquire significant rotational strengths whose signs change in line with the geometry of the complex. Using the theoretical prediction, we demonstrate that the VCD technique can be used as a powerful tool for structural investigation of intermolecular interactions of chiral molecules and can yield information complementary to data obtained through other molecular spectroscopy methods.

Graphical abstract: DFT study of vibrational circular dichroism spectra of d-lactic acid–water complexes

Supplementary files

Article information

Article type
Paper
Submitted
01 Jul 2005
Accepted
10 Oct 2005
First published
16 Nov 2005

Phys. Chem. Chem. Phys., 2006,8, 101-113

DFT study of vibrational circular dichroism spectra of D-lactic acid–water complexes

J. Sadlej, J. Cz. Dobrowolski, J. E. Rode and M. H. Jamróz, Phys. Chem. Chem. Phys., 2006, 8, 101 DOI: 10.1039/B509351A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements