Vibrational, electronic and quantum chemical studies of 1,2,4-benzenetricarboxylic-1,2-anhydride

The FTIR and FT-Raman spectra of 1,2,4-benzenetricarboxylic-1,2-anhydride (BTCA) have been recorded in the range 4000-400 and 4000-100 cm(-1), respectively. The complete vibrational assignments and analysis of BTCA have been performed. More support on the experimental findings was added from the quantum chemical studies performed with OFF (B3LYP, MP2, B3PW91) method using 6-311++G**, 6-31G** and cc-pVTZ basis sets. The structural parameters, energies, thermodynamic parameters, vibrational frequencies and the NBO charges of BTCA were determined by the DFT method. The H-1 and C-13 isotropic chemical shifts (delta ppm) of BTCA with respect to TMS were also calculated using the gauge independent atomic orbital (CIAO) method and compared with the experimental data. The delocalization energies of different types of interactions were determined. (C) 2013 Elsevier B.V. All rights reserved.