Phthalate acid esters （PAEs） possess endocrine disruptive effects and can produce reproductive and developmental toxicities. In this paper, both experimental and theoretical studies on FT-IR, Raman and 1H NMR spectr...Phthalate acid esters （PAEs） possess endocrine disruptive effects and can produce reproductive and developmental toxicities. In this paper, both experimental and theoretical studies on FT-IR, Raman and 1H NMR spectra of diethyl phthalate （DEP） have been carried out. The geometrical structure of DEP was optimized at the HF/6-31G＊, HF/6-311G＊＊, B3LYP/6-31G＊, and B3LYP/6-31 IG＊＊ levels, respectively. The harmonic vibrational frequencies, IR intensity, Raman activity and 1H NMR chemical shifts have been computed at the B3LYP/6-31G＊ and B3LYP/6-311G＊＊ levels. Anharmonic corrections to frequencies were obtained by means of second-order perturbation theory （PT2） at the B3LYP/6-31G＊ level. Based on potential energy distribution （PED）, the vibrational assignments have also been performed. The theoretical calculation values were compared with the experimental observations and the results indicate they are in excellent agreement.展开更多
基金Financially supported by the National Natural Science Foundation of China (41071319, 20977046)the Fundamental Research Funds for the Central Universities of China (1112021101)
文摘Phthalate acid esters （PAEs） possess endocrine disruptive effects and can produce reproductive and developmental toxicities. In this paper, both experimental and theoretical studies on FT-IR, Raman and 1H NMR spectra of diethyl phthalate （DEP） have been carried out. The geometrical structure of DEP was optimized at the HF/6-31G＊, HF/6-311G＊＊, B3LYP/6-31G＊, and B3LYP/6-31 IG＊＊ levels, respectively. The harmonic vibrational frequencies, IR intensity, Raman activity and 1H NMR chemical shifts have been computed at the B3LYP/6-31G＊ and B3LYP/6-311G＊＊ levels. Anharmonic corrections to frequencies were obtained by means of second-order perturbation theory （PT2） at the B3LYP/6-31G＊ level. Based on potential energy distribution （PED）, the vibrational assignments have also been performed. The theoretical calculation values were compared with the experimental observations and the results indicate they are in excellent agreement.
