The source of the differences in the IR spectral properties of the hydrogen bond in two isomeric thioamide crystals: Thioacetanilide and N-methylthiobenzamide

• DOI: 10.1016/j.cplett.2015.06.008
• Publication Date: 2015-06-16T12:01:48Z
• Authors: Henryk T. Flakus; Barbara Hachuła; Edyta Turek; Anna Michta; Wioleta Śmiszek-L...; Piotr Lodowski
• Keywords: 0103 physical sciences; 01 natural sciences

Abstract This letter is devoted to the explanation of the differences between the IR spectral properties of hydrogen bond systems found in crystals of two isomeric thioamides, thioacetanilide (TACN) and N-methylthiobenzamide (NMTB). The magnitude of the temperature-dependent Davydov-splitting effects, the H/D isotopic ‘ self - organization ’ effects in the crystalline polarized IR spectra depend on the electronic properties of the two different associating molecular systems, which are affected by the methyl and phenyl substituent groups linked to the H N C S common structural fragments.