Terahertz and FTIR spectroscopy of 'Bisphenol A'

被引：18

作者：

Ullah, Ramzan ^{[1
]}

Li, Han ^{[2
]}

Zhu, YiMing ^{[1
]}

机构：

[1] Univ Shanghai Sci & Technol, Minist Educ, Engn Res Ctr Opt Instrument & System, Shanghai Key Lab Modern Opt Syst, Shanghai 200093, Peoples R China

[2] Shanghai First Rehabil Hosp, Shanghai 200090, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2014年 / 1059卷

基金：

中国国家自然科学基金;

关键词：

Terahertz time domain spectroscopy; Bisphenol A; FTIR; DFT; MOLVIB; Scaling; HARMONIC VIBRATIONAL FREQUENCIES; FORCE-FIELDS; BASIS-SET; TRANSMISSION; INITIO;

D O I：

10.1016/j.molstruc.2013.11.055

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Time domain terahertz (0.2-2 THz) and FTIR (400-4000 cm(-1)) spectra of 'Bisphenol A' are presented. An average refractive index of 1.34 from 0.2 to 2 THz and an absorption peak at 1.69 THz that is considered as the twisting of aromatic rings with hydroxyl groups along the shared carbon atom are found. The simulated results by using density functional theory (DFT) with B3LYP 6-311++G (3df, 3pd), B3LYP 6-31G (3df 3pd) and B3LYP 3-21G after anharmonic corrections are well agreed with the experimental results. Furthermore, Pulay's Method is adopted to overcome the incapability of DFT in describing C-H and O-H stretching interactions to match with experimental values. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：255 / 259

页数：5

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