Experimental and theoretical study on the structure and vibrational spectra of β-2-aminopyridinium dihydrogenphosphate

Experimental and theoretical vibrational spectra of beta-2-aminopyridinium dihydrogenphosphate (beta-2APDP) have been investigated. The FT-IR spectrum of beta-2APDP was recorded in the region 4000-400 cm(-1). The optimized molecular structure and theoretical vibrational frequencies of beta-2APDP have been investigated using ab initio Hartree-Fock (HF) and density functional B3LYP method with 6-311++G(d,p) basis set. The optimized geometric parameters (bond lengths and bond angles) and theoretical frequencies have been compared with the corresponding experimental data and it is found that they agree well with each other. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Furthermore, the used scale factors were obtained from the ratio of the frequency values of the strongest peaks in the experimental and theoretical IR spectra. From the results it was concluded that the B3LYP method is superior to the HF method for the vibrational frequencies. (C) 2011 Elsevier B.V. All rights reserved.