Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of P-N,N-dimethylaminobenzylidenemalononitrile (DBM)
A.F. EL-Deeb; Atta, A.A.; Huthaily, S.Y.; El-Nahass, M.M.; Kamel, M.A.;
Abstract
The optimized geometry and vibrational frequencies of P-N,N-dimethylaminobenzylidenemalononitrile (DBM) were obtained by ab initio HF and DFT/B3LYP levels with complete relaxation in the potential energy surface using 6-31++G(d,p) and 6-311++G(d,p) basis sets. The Fourier-transform infrared (FT-IR) spectrum of DBM has been recorded in the region 4000-400 cm(-1). The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR spectrum. The calculated frequencies are in good agreement with the experimental frequencies.
Other data
| Title | Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of P-N,N-dimethylaminobenzylidenemalononitrile (DBM) | Authors | A.F. EL-Deeb ; Atta, A.A.; Huthaily, S.Y.; El-Nahass, M.M.; Kamel, M.A. | Issue Date | 2011 | Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | Volume | 79 | Issue | 3 | Start page | 443 | End page | 450 | ISSN | 13861425 | DOI | 10.1016/j.saa.2011.02.055 | PubMed ID | 21514212 |
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