US EPA

1988288 

Journal Article 

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

Wang Meng; Geng Jin-Ju; Wei Zhong-Bo; Wang Zun-Yao 

2013 

Yes 

Chinese Journal of Structural Chemistry
ISSN: 0254-5861 

CHINESE JOURNAL STRUCTURAL CHEMISTRY 

FUJIAN 

32 

6 

890-902 

English 

WOS:000320829700016 

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 H-1 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/6-311G** levels, respectively. The harmonic vibrational frequencies, IR intensity, Raman activity and H-1 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. 

diethyl phthalate; B3LYP; FT-IR; Raman; NMR chemical shift