| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395006 | Computational and Theoretical Chemistry | 2011 | 9 Pages |
Abstract
⺠We study 6 isomers of dipicolinic acid (DPA) within density functional theory, 3 of which are novel. Structure, energetics, vibrational spectra, and isomerization reactions are predicted. Five novel DPA dimers formed by inter-monomer hydrogen bonds are predicted. Three crystalline DPA polytypes are predicted to be stable. The electronic band structure of the three crystalline polytypes identifies them as insulators.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Richard D. Massaro, Estela Blaisten-Barojas,