Density functional theory study of vibrational spectra, and assignment of fundamental modes of dacarbazine

Journal of Chemical Sciences

S Gunasekaran1¹  S Srinivasan²  R Arunbalaji¹  G Anand³  S Kumaresan³ 

[1]Spectrophysics Research Laboratory, Pachaiyappa’s College, Chennai 600 030$$

[2]Department of Physics, Arupadai Vedu Institute of Engineering Technology, Paiyanoor 603 104$$

[3]Department of Physics, Arulmigu Meenakshi Amman College of Engineering, Vadamavandal 604 410$$

关键词: FTIR;    FT-Raman;    density functional theory;    dacarbazine.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

The FTIR and FT Raman spectra of dacarbazine were recorded in the regions 4000-400 and 3500-100 cm-1, respectively. The optimized geometry, wavenumber, polarizability and several thermodynamic properties of dacarbazine were studied using ab initio Hartree-Fock, MP2 and DFT methods. A complete vibrational assignment aided by the theoretical harmonic wavenumber analysis was proposed. The calculated harmonic vibrational frequencies were compared with experimental FTIR and FT Raman spectra. Based on the comparison between calculated and experimental results and the comparison with related molecules, assignments of fundamental vibrational modes were made. The X-ray geometry and experimental frequencies were compared with the results of theoretical calculations.

【 授权许可】

Unknown