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Summary: Spectroscopic properties of dipicolinic acid and its dianion
John Rui-Hua Xie a
, Vedene H. Smith Jr. b
, Roland E. Allen a,*
a
Department of Physics and Institute for Quantum Studies, Texas A&M University, College Station, TX 77843-4242, United States
b
Department of Chemistry, QueenÕs University, Kingston, Ont., Canada K7L 3N6
Received 13 May 2005; accepted 17 August 2005
Available online 7 October 2005
Abstract
If robust spectroscopic techniques are to be developed for the detection and identification of pathogens, one must understand the
relevant spectroscopic properties of the target molecules. In this paper, we employ density functional theory (DFT) to study the struc-
tural, electronic, vibrational, optical, and magnetic properties of dipicolinic acid (DPA) and its dianion DPAÀ2
. Our full geometrical
optimization and Mulliken charge analysis show that DFT does not lead to the significant discrepancies between charges on symmetric
carbon, hydrogen, and oxygen atoms that are found in less accurate calculations based on the complete active space MCSCF method.
Our calculated vibrational frequencies, Raman spectra, and infrared spectra for ground-state DPA and DPAÀ2
are in good agreement
with experiment, and this is also true of the four calculated 13
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