Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of P-N,N-dimethylaminobenzylidenemalononitrile (DBM) |
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Authors: | el-Nahass M M Kamel M A el-Deeb A F Atta A A Huthaily S Y |
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Institution: | Physics Department, Faculty of Education, Ain Shams University, Roxy, 11757 Cairo, Egypt. |
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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. |
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