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Centrosymmetric and asymmetric dimers of 5-(quinolinium)-valeric acid bromide monohydrate in crystal field and in silico
The molecular structure and properties of 5-(quinolinium)-valeric acid bromide monohydrate are characterized by X-ray diffraction, B3LYP/6-311++G(d,p) calculations, FTIR and NMR spectra. Two molecules of this compound are hydrogen bonded through two water molecules and two bromide anions into centrosymmetric dimers, which are arranged in a strongly anisotropic layered structure. The structures of monomer and dimer of the title complex are optimized at the B3LYP/6-311++G(d,p) level of theory. The conformations of the valeric acid unit in the crystalline monohydrate and in isolated molecules (monohydrates and anhydrous forms) are compared. The experimental and theoretical infrared spectra are discussed. The FTIR spectrum shows an absorption in the 3500-2700 cm(-1) region attributed to the nu COOH center dot center dot center dot center dot OH2 and nu Br-center dot center dot center dot H2O. The potential energy distributions (PED) are used to assign bands in the IR spectrum of the monomer. The H-1 and C-13 NMR chemical shifts are assigned by two-dimensional techniques, COSY, HSQC and HMBC. Charge delocalization is analyzed using the natural bond orbital (NBO) method and it is shown in molecular electrostatic potential (MEP) maps. The bent conformations of the computed structures are characterized by the QTAIM method. (C) 2020 Elsevier B.V. All rights reserved.
Note that a catalyst decreases the activation energy for both the forward and the reverse reactions and hence accelerates both the forward and the reverse reactions. you can also check out more blogs about 129316-09-2. Recommanded Product: 129316-09-2.