Vibrational spectroscopic studies and ab initio calculations of phenyl phosphate disodium salt

The Fourier‐transform infrared and Fourier‐tranform Raman spectra of phenyl phosphate disodium salt were recorded and analyzed. The surface‐enhanced Raman scattering (SERS) spectrum was recorded in a silver colloid. The vibrational wavenumbers of the compound were computed using the Hartree–Fock/6‐31G* basis and compared with the experimental values. The molecule is adsorbed on the silver surface with the benzene ring in a tilted orientation. The presence of the phenyl ring and the phosphate group vibrations in the SERS spectrum reveal the interactions between the phenyl ring and the phosphate group with the silver surface. The first hyperpolarizability is calculated, and the calculated molecular geometry is compared with those of similar reported structures. Copyright © 2009 John Wiley & Sons, Ltd.