Kandasamy, M. published the artcileMolecular structure and vibrational spectra of 3-and 4-amino-2-bromopyridine by density functional methods, Safety of 2-Bromopyridin-3-amine, the publication is Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (2012), 206-216, database is CAplus and MEDLINE.
Exptl. and theor. study on the mol. structure and the vibrational spectra of 3-amino-2-bromopyridine (Compound I) and 4-amino-2-bromopyridine (Compound II) are presented. The vibrational frequencies of these compounds were obtained theor. by DFT/B3LYP employing the 6-311G(2df,2p) basis set for optimized geometries and were compared with FTIR solid phase spectra (FTIR) at 400-4000 cm-1, FT-Raman spectra at 100-4000 cm-1 and with solution phase spectra at 400-4000 cm-1. Complete vibrational assignment, anal. and correlation of the fundamental modes for these compounds were carried based on the potential energy distribution (PED). The vibrational harmonic frequencies were scaled using scale factors, yielding a good agreement between the exptl. recorded and the theor. calculated values. Finally the calculated HOMO and LUMO energies are localized on the entire ring and substituents.
Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy published new progress about 39856-58-1. 39856-58-1 belongs to pyridine-derivatives, auxiliary class Pyridine,Bromide,Amine, name is 2-Bromopyridin-3-amine, and the molecular formula is C5H5BrN2, Safety of 2-Bromopyridin-3-amine.
Referemce:
https://en.wikipedia.org/wiki/Pyridine,
Pyridine | C5H5N – PubChem