Polymorphism and Conformational Equilibrium of Nitro-Acetophenone in Solid State and under Matrix Conditions.

ABSTRACT: Conformational and polymorphic states in the nitro-derivative of o-hydroxy acetophenone have been studied by experimental and theoretical methods. The potential energy curves for the rotation of the nitro group and isomerization of the hydroxyl group have been calculated by density functional theory (DFT) to estimate the barriers of the conformational changes. Two polymorphic forms of the studied compound were obtained by the slow and fast evaporation of polar and non-polar solutions, respectively. Both of the polymorphs were investigated by Infrared-Red (IR) and Raman spectroscopy, Incoherent Inelastic Neutron Scattering (IINS), X-ray diffraction, nuclear quadrupole resonance spectroscopy (NQR), differential scanning calorimetry (DSC) and density functional theory (DFT) methods. In one of

SUBMITTER: Hetmanczyk L 

PROVIDER: S-EPMC8197010 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature