期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 82, 期 1, 页码 228-234出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2011.07.040
关键词
4-Amino pyrazolo (3,4-d) pyrimidine; DFT; FTIR; Laser Raman; HOMO; LUMO
类别
The FTIR and Laser Raman spectra of 4-amino pyrazolo (3,4-d) pyrimidine have been measured in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. Utilizing the observed FTIR and Laser Raman data, a complete vibrational assignment and analysis of the fundamental modes of the title compound were carried out. The vibrational frequency which were determined experimentally are compared with those theoretically from force field calculation based on ab initio HF/6-311+G**(d,p) and standard B3LYP/6-311+G**(d,p) methods and basis set combinations for optimized geometries. The observed FTIR and Laser Raman vibrational frequencies were analysed and compared with the theoretically predicted vibrational frequencies. The assignments of bands to various normal modes of the molecules were also carried out. A detailed interpretation of the infrared and Raman spectra of 4-amino pyrazolo (3,4-d) pyrimidine [4AP(3,4-D)P] is also reported based on total energy distribution (TED). The calculated HOMO and LUMO energies shows that charge transfer occur within the molecule. The theoretical FT-IR and FT-Raman spectra for the title molecule have also been constructed. (C) 2011 Elsevier B.V. All rights reserved.
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