title: Spectroscopic, structural and theoretical investigation of bis(4-trimethylammoniumbenzoate) hydroiodide hydrate.
abstract: The structure of bis(4-trimethylammoniumbenzoate) hydroiodide hydrate 1 has been studied by X-ray diffraction, B3LYP/6-311G(d,p) calculations, FTIR, Raman and NMR spectroscopic techniques. The crystal is polar in monoclinic space group Cc. Two 4-trimethylammoniumbenzoate moieties are joined by a short and asymmetric hydrogen bond of 2.45(2) Å. Water molecules are gradually released from the structure, causing shifts in the position of iodine anions, which induces their disorder. The water molecule interacts with 4-trimethylammoniumbenzoate moiety and iodide anion via two O(3)-H(1)⋯O(1) and O(3)-H(2)⋯I(1) hydrogen bonds of lengths 2.70(3) and 3.51(1) Å. Hydrogen bonds in theoretically predicted structures of 2 and 3 (in vacuum), and 4, 5 (in DMSO) optimized by the B3LYP/6-311G(d,p) approach are slightly longer than in crystal 1. The FTIR spectrum of 1 shows a broad and intense absorption in the 1500-400 cm(-1) region, typical of short hydrogen bonds assigned to the νas(OHO)+γ(OHO) vibrations. The correlations between the experimental (13)C and (1)H chemical shifts (δexp) of the investigated compound in DMSO and the GIAO/B3LYP/6-311G(d,p) magnetic isotropic shielding constants (σcalc) calculated by using the screening solvation model (COSMO) are linear, δexp=a+b σcalc, and they well reproduce the experimental chemical shifts.
authors.affiliation: Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61614 Poznan, Poland. Electronic address: aniak@amu.edu.pl.
authors.forename: Anna
authors.initials: A
authors.lastname: Komasa
authors.affiliation: Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61614 Poznan, Poland.
authors.forename: Andrzej
authors.initials: A
authors.lastname: Katrusiak
authors.affiliation: Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61614 Poznan, Poland.
authors.forename: Michał
authors.initials: M
authors.lastname: Kaźmierczak
authors.affiliation: Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61614 Poznan, Poland.
authors.forename: Zofia
authors.initials: Z
authors.lastname: Dega-Szafran
authors.affiliation: Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61614 Poznan, Poland.
authors.forename: Mirosław
authors.initials: M
authors.lastname: Szafran
mesh_terms: D066241:Carbon-13 Magnetic Resonance Spectroscopy; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D007454:Iodides / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D066244:Proton Magnetic Resonance Spectroscopy; D000644:Quaternary Ammonium Compounds / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D062366:para-Aminobenzoates / Q000737:chemistry*
chemical_list: D007454:Iodides; D000644:Quaternary Ammonium Compounds; D062366:para-Aminobenzoates
keywords: B3LYP calculations; Bis(4-trimethylammoniumbenzoate) hydroiodide hydrate; FTIR; Hydrogen bonds; Raman and NMR spectra; X-ray diffraction