Pyrrole-2-carboxylic Acid and Its Dimers:  Molecular Structures and Vibrational Spectrum

The infrared and Raman spectroscopic study of pyrrole-2-carboxylic acid (PCA) confirms the formation of the cyclic acid dimer species in the solid state. The molecular structure, vibrational frequencies, and binding energies of cyclic dimers have been also examined using the density functional theor...

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Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 106; no. 44; pp. 10613 - 10621
Main Authors Dubis, Alina T, Grabowski, Sławomir J, Romanowska, Dorota B, Misiaszek, Tomasz, Leszczynski, Jerzy
Format Journal Article
LanguageEnglish
Published American Chemical Society 07.11.2002
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Summary:The infrared and Raman spectroscopic study of pyrrole-2-carboxylic acid (PCA) confirms the formation of the cyclic acid dimer species in the solid state. The molecular structure, vibrational frequencies, and binding energies of cyclic dimers have been also examined using the density functional theory (DFT) at the B3LYP/6-311+G(d) level. In addition, a complete vibrational assignment is proposed for the both s-cis and s-trans PCA conformers. The vibrational assignments are supported by normal coordinate calculations utilizing force constants predicted using the DFT method. The “atoms in molecules” theory of Bader is also used to characterize hydrogen bonds.
Bibliography:istex:B835B57D80FFF6235D4DE9F8F8BB5A452491166F
ark:/67375/TPS-PN8V5Z3V-D
ISSN:1089-5639
1520-5215
DOI:10.1021/jp0211786