Raman and infrared spectra and theoretical calculations of dipicolinic acid, dinicotinic acid, and their dianions Academic Article

abstract

• The Raman and infrared spectra of dipicolinic acid (DPA) and dinicotinic acid (DNic) and their salts (CaDPA, Na2DPA, and CaDNic) have been recorded and the spectra have been assigned. Ab initio and DFT calculations were carried out to predict the structures and vibrational spectra and were compared to the experimental results. Because of extensive intermolecular hydrogen bonding in the crystals of these molecules, the calculated structures and spectra for the individual molecules agree only moderately well with the experimental values. Theoretical calculations were also carried out for DPA dimers and DPA2H2O to better understand the intermolecular interactions. The spectra do show that DPA and its calcium salt, which are present in anthrax spores, can be distinguished from the very similar DNic and CaDNic. 2008 Elsevier B.V. All rights reserved.

authors

• Laane, Jaan

published proceedings

• JOURNAL OF MOLECULAR STRUCTURE

author list (cited authors)

• McCann, K., & Laane, J.

citation count

• 40

complete list of authors

• McCann, Kathleen||Laane, Jaan

publication date

• November 2008

publisher

• Elsevier  Publisher

published in

• JOURNAL OF MOLECULAR STRUCTURE  Journal

keywords

• Anthrax
• Dinicotinic Acid
• Dipicolinic Acid
• Infrared Spectra
• Raman Spectra
• Theoretical Calculations

Digital Object Identifier (DOI)

• 10.1016/j.molstruc.2008.05.046

start page

• 346

end page

• 358

volume

• 890

issue

• 1-3

URL

• http://dx.doi.org/10.1016/j.molstruc.2008.05.046