title: Spectroscopic properties of guanidinium zinc sulphate [C(NH2)3]2Zn(SO4)2 and ab initio calculations of [C(NH2)3]2 and HC(NH2)3.
abstract: Raman and FTIR spectra of guanidinium zinc sulphate [C(NH(2))(3)](2)Zn(SO(4))(2) are recorded and the spectral bands assignment is carried out in terms of the fundamental modes of vibration of the guanidinium cations and sulphate anions. The analysis of the spectrum reveals distorted SO(4)(2-) tetrahedra with distinct S-O bonds. The distortion of the sulphate tetrahedra is attributed to Zn-O-S-O-Zn bridging in the structure as well as hydrogen bonding. The CN(3) group is planar which is expressed in the twofold symmetry along the C-N (1) vector. Spectral studies also reveal the presence of hydrogen bonds in the sample. The vibrational frequencies of [C(NH(2))(3)](2) and HC(NH(2))(3) are computed using Gaussian 03 with HF/6-31G* as basis set.
authors.affiliation: Department of Physics, University of Kerala, Trivandrum 695581, Kerala, India.
authors.forename: C J
authors.initials: CJ
authors.lastname: Antony
authors.forename: M Junaid
authors.initials: MJ
authors.lastname: Bushiri
authors.forename: Hema Tresa
authors.initials: HT
authors.lastname: Varghese
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.forename: Michel
authors.initials: M
authors.lastname: Fleck
mesh_terms: D003198:Computer Simulation; D019791:Guanidine / Q000737:chemistry*; D006860:Hydrogen Bonding; D007477:Ions / Q000737:chemistry; D008958:Models, Molecular; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D019287:Zinc Sulfate / Q000737:chemistry*
chemical_list: D007477:Ions; D019287:Zinc Sulfate; D019791:Guanidine