Open AccessIR spectra of paracetamol
Author(s) -
Umme Habiba,
Asrar Alam,
Silvia Rahman,
SUD Shamim,
AA Piya
Publication year - 2021
Publication title -
bangladesh journal of scientific and industrial research
Language(s) - English
Resource type - Journals
eISSN - 2224-7157
pISSN - 0304-9809
DOI - 10.3329/bjsir.v56i4.57197
Subject(s) - molecule , infrared spectroscopy , hydrogen bond , crystal (programming language) , ab initio , spectral line , molecular geometry , crystal structure , bond length , crystallography , chemistry , computational chemistry , materials science , organic chemistry , physics , astronomy , computer science , programming language
Paracetamol is a very popular medication used to treat pain and fever. IR spectra of paracetamol have been measured for powder crystals. Ab initio calculations of its equilibrium geometry and vibrational spectra were carried out for spectrum interpretation. Differences between the experimental IR spectra of crystalline samples have been analyzed. Variations of molecular structure from the isolated state to molecular crystal were estimated based on the difference between the optimized molecular parameters of free molecules and the experimental bond lengths and angles evaluated for the crystal forms of the title compounds. The role of hydrogen bonds in the structure of molecular crystals of paracetamol is investigated.
Bangladesh J. Sci. Ind. Res.56(4), 255-262, 2021