FT-IR, Raman and NMR Spectra, Molecular Geometry, Vibrational Assignments, ab initio and Density Functional Theory Calculations for Diethyl Phthalate  

作　　者：王萌 耿金菊 魏钟波 王遵尧 

机构地区：[1]State Key Laboratory of Pollution Control and Resources, School of Environment, Xianlin Campus, Nanjing University

出　　处：《Chinese Journal of Structural Chemistry》2013年第6期890-902,共13页结构化学（英文）

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)

摘　　要：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.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.

关 键 词：diethyi phthalate B3LYP FT-IR RAMAN NMR chemical shift 

分 类 号：O623.624.2[理学—有机化学]