Vibrational spectroscopic and computational studies on diisopropylammonium bromide

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Shradhanjali SahooP Murugavel

Abstract

Diisopropylammonium bromide (DIPAB) can be crystallized either in an orthorhombic (P212121) or in a monoclinic (P21) structure at room temperature depending on synthesis conditions. The non-polar orthorhombic structure exhibits a subtle, irreversible transformation into the ferroelectric monoclinic-II (m-II) phase above ~421K. At a slightly higher temperature of 426K this m-II (P21) phase reversibly transforms into a disordered, paraelectric monoclinic-I (P21/m) structure. We synthesized DIPAB in the orthorhombic structure, heated it to obtain the m-II phase and carried out a systematic study of their Raman and IR spectra. We obtained the phonon irreducible representations from factor group analysis of the orthorhombic and m-II structures based on the reported structural information. DIPAB is an organic molecular crystal, and the vibrational spectra in the intramolecular region (200-3500cm-1) of the two different phases are identical to each other, indicating weak inter-molecular interactions in both crystalline structures. In the low wavenumber region (10-150cm-1) the Raman spectra of the two phases are different due to their sensitivity to molecular environment. We also carried out first principles calculations using Gaussian...Continue Reading

Citations

Mar 22, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Mariela M NolascoPaulo Ribeiro-Claro

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