title: Synthesis, structure and spectral investigation of hydrogen bonded helical chain in mixed ligand Cu(II) pyrimidone complex.
abstract: A simple mono-aqua-dichloro copper(II) pyrimidone complex has been synthesized and characterized using various spectral techniques such as Infrared and Raman in addition to the single crystal X-ray diffraction. The single crystal X-ray analysis carried out for the complex under study brings out the fact that there are two molecules in the unit cell with parameters a = 9.657(2); b = 3.857(2); c = 10.781(2); alpha = 90 degrees; beta = 107.781 degrees; gamma = 90 degrees; V = 382.891 and are crystallized in monoclinic crystal system with Pn space group. In solid state the molecules are interconnected through strong hydrogen bonding [O4...H21-O2W = 2.644 angstroms; O4...H21 = 1.853 angstroms; angleO4...H21-O2W = 172.87 degrees;] formed between the coordinated water molecule (O2W) and the exocyclic ketonic oxygen of the pyrimidone ring (O4). This H-bonding interaction causing a twist in the C1=O1...H21 segment [angleC1=O1...H21 = 122.29 degrees] in combination with weak pi-pi stacking interaction (3.857 angstroms) of the adjacent pyrimidone rings brings the single stranded helical chain which possesses both P and M sense of supramolecular helical assembly. The internal and external modes of vibrations of the crystal under study have been estimated and discussed by applying group theoretical methods.
authors.affiliation: Department of Physics, Sri Paramakalyani College, Alwarkurichi, India.
authors.forename: S
authors.initials: S
authors.lastname: Kalyanaraman
authors.forename: V
authors.initials: V
authors.lastname: Krishnakumar
authors.forename: P Mosae
authors.initials: PM
authors.lastname: SelvaKumar
authors.forename: P S
authors.initials: PS
authors.lastname: Subramanian
authors.forename: K
authors.initials: K
authors.lastname: Ganesan
mesh_terms: D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008024:Ligands; D008958:Models, Molecular; D011744:Pyrimidinones / Q000138:chemical synthesis* / Q000737:chemistry; D013059:Spectrum Analysis, Raman; D013696:Temperature; D014732:Vibration
chemical_list: D008024:Ligands; D011744:Pyrimidinones; D003300:Copper