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
收藏
页码：255 / 259
页数：5
相关论文
共 50 条
  • [1] CURE CHARACTERIZATION OF BISPHENOL A DICYANATE BY FLUORESCENCE UV AND FTIR SPECTROSCOPY
    XU, YE
    SUNG, CSP
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 210 : 151 - POLY
  • [2] Molecular vibrations of bisphenol "S" revealed by FTIR spectroscopy and their correlation with bisphenol "A" disclosed by principal component analysis
    Ullah, Ramzan
    Wang, Xiangzhao
    APPLIED OPTICS, 2018, 57 (18) : D20 - D26
  • [3] Broadband optical response of graphene measured by terahertz time-domain spectroscopy and FTIR spectroscopy
    Arts, Karsten
    Vervuurt, Rene
    Bhattacharya, Arkabrata
    Rivas, Jaime Gomez
    Oosterbeek, Johan Willem
    Bol, Ageeth A.
    JOURNAL OF APPLIED PHYSICS, 2018, 124 (07)
  • [4] Terahertz spectroscopy of Bisphenol "A", "AF", "S", "E" and the interrelationship between their molecular vibrations
    Sun, Yiwen
    Lu, Xingxing
    Du, Pengju
    Xie, Pengfei
    Ullah, Ramzan
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 209 : 70 - 77
  • [5] Terahertz time-domain and FTIR spectroscopy of tris-crown interaction
    Mankova, A. A.
    Borodin, A. V.
    Kargovsky, A. V.
    Brandt, N. N.
    Kuritsyn, I. I.
    Luo, Q.
    Sakodynskaya, I. K.
    Wang, K. J.
    Zhao, H.
    Chikishev, A. Yu.
    Shkurinov, A. P.
    Zhang, X. -C.
    CHEMICAL PHYSICS LETTERS, 2012, 554 : 201 - 207
  • [6] CURE CHARACTERIZATION OF A BISMALEIMIDE DIALLYL BISPHENOL-A RESIN BY FLUORESCENCE, UV AND FTIR SPECTROSCOPY
    PHELAN, JC
    SUNG, CSP
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1994, 208 : 231 - PMSE
  • [7] Quantitative analysis of bisphenol analogue mixtures by terahertz spectroscopy using machine learning method
    Sun, Yiwen
    Huang, Jialiang
    Shan, Lianxin
    Fan, Shuting
    Zhu, Zexuan
    Liu, Xudong
    FOOD CHEMISTRY, 2021, 352
  • [8] Terahertz spectroscopy of diglycidylether of bisphenol A: Experimental investigations and density functional theory based simulations
    Sindhu, P. Suma
    Prasad, Dipak
    Peli, Simone
    Mitra, Nilanjan
    Datta, P. K.
    JOURNAL OF MOLECULAR STRUCTURE, 2019, 1184 : 114 - 122
  • [9] Terahertz time-domain and FTIR spectroscopy of tris and its complexes with crown ether
    Borodin, A. V.
    Brandt, N. N.
    Chikishev, A. Yu.
    Kargovsky, A. V.
    Luo, Q.
    Mankova, A. A.
    Sakodynskaya, I. K.
    Shkurinov, A. P.
    Wang, K.
    Zhao, H.
    Zhang, X. -C.
    2012 37TH INTERNATIONAL CONFERENCE ON INFRARED, MILLIMETER, AND TERAHERTZ WAVES (IRMMW-THZ), 2012,
  • [10] FTIR SPECTROSCOPY - FTIR MICROSCOPY
    HOURIET, R
    ANALUSIS, 1993, 21 (05) : M7 - M7
12345