title: The Crystal Structure and Behavior of Fenamic Acid-Acridine Complex Under High Pressure.
abstract: The crystal structure of fenamic acid-acridine complex is determined by X-ray diffraction. The strong OHN hydrogen bond linking the complex components and other interactions responsible for packing of the molecules into a crystal are investigated within the Quantum Theory of Atom in Molecule theory. The crystal structure is compared with the structure optimized at B3LYP/6-311++G** level and with the theoretical structures optimized under systematically changed pressure. Analysis of the lattice constants, hydrogen bond lengths, and angles of the inter- and intramolecular hydrogen bond under compression is performed. The structural transformation observed at 5 GPa is connected with a change in the intermolecular OHN hydrogen bond. The proton shifts to acceptor and a new interaction in the crystal appears.
authors.affiliation: Faculty of Chemistry, University of Wrocław, Joliot-Curie 14, Wrocław 50-383, Poland.
authors.forename: Lucjan
authors.initials: L
authors.lastname: Jerzykiewicz
authors.affiliation: Faculty of Pharmacy, Wrocław Medical University, Borowska 211a, Wrocław 50-556, Poland.
authors.forename: Adam
authors.initials: A
authors.lastname: Sroka
authors.affiliation: Faculty of Pharmacy, Wrocław Medical University, Borowska 211a, Wrocław 50-556, Poland. Electronic address: majerz@yahoo.com.
authors.forename: Irena
authors.initials: I
authors.lastname: Majerz
mesh_terms: D000166:Acridines / Q000032:analysis / Q000737:chemistry*; D018360:Crystallography, X-Ray / Q000379:methods*; D006860:Hydrogen Bonding; D011312:Pressure; D014961:X-Ray Diffraction / Q000379:methods*; D062367:ortho-Aminobenzoates / Q000032:analysis / Q000737:chemistry*
chemical_list: D000166:Acridines; D062367:ortho-Aminobenzoates; C001209:fenamic acid
keywords: QTAIM; acridine; crystal structure; fenamic acid; pressure