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Intra‐ and inter‐molecular interactions in non‐centrosymmetric and centrosymmetric phases of crystalline m ‐nitrophenol as studied by polarized Raman and IR spectra. Comparison with internal vibrational spectra of m ‐nitroaniline, m ‐aminophenol and α‐resorcinol
Author(s) -
Giermańska J.,
Wójcik G.,
Szostak M. M.
Publication year - 1990
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1250210803
Subject(s) - raman spectroscopy , chemistry , spectral line , deuterium , molecule , infrared spectroscopy , crystal (programming language) , absorption spectroscopy , hydrogen bond , nitrophenol , crystallography , analytical chemistry (journal) , atomic physics , organic chemistry , optics , physics , catalysis , astronomy , computer science , programming language
The polarized Raman and IR spectra of m ‐nitrophenol (mNPh) crystals in two modifications and of mNPh and its deuterated analogue powders in a KBr pellet, nujol mull and CCl 4 solution have been measured in the region 200–4000 cm −1 . The results are discussed and compared with earlier published data for α‐resorcinol, m ‐nitroaniline and m ‐aminophenol (mAPh). For the last compound new results, i.e. the IR spectra of the deuterated analogue, are presented, and reinterpretation of some previous assignments is proposed. The assignments of the bands in the mNPh spectra and the re‐examination of the mAPh spectra were facilitated by ordering the spectra of the four compounds into two classes exhibiting common features. It has been found that the differences between the spectra of two phases of the mNPh crystal are small and reflect the differences in interactions between the chains of molecules linked by hydrogen bonds. These interactions perturb particularly the NO 2 group vibrations which cannot be treated using the oriented gas model. On the basis of INDO/CI calculations of electronic absorption spectra vibronic couplings in the IR and Raman spectra of the mNPh crystals have been proposed to account for many intensity enhancements.