The molecular structure and orientation of antiferroelectric liquid crystal using the density-functional theory and two-dimensional correlation-polarized infrared spectroscopy

Journal of Chemical Physics

Volumn 122, Issue 21, 2005, Pages

  Cheng, Jianbo ^a,b   Cheng, Yuchuan ^a   Ruan, Weidong ^a   Xu, Weiqing ^a   Zhao, Bing ^a   Zhang, Gang ^c  

^a JILIN UNIVERSITY   (China)

^b YANTAI UNIVERSITY   (China)

^c State Key Laboratory of Theoretical and Computational Chemistry   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROELECTRIC LIQUID CRYSTALS; CONFORMERS; HYDROCARBON CHAINS; TWO-DIMENSIONAL CORRELATION SPECTROSCOPY;

ANTIFERROELECTRIC MATERIALS; CRYSTAL ORIENTATION; HYDROCARBONS; INFRARED SPECTROSCOPY; LATTICE VIBRATIONS; MOLECULAR STRUCTURE; NATURAL FREQUENCIES; POLARIZATION; PROBABILITY DENSITY FUNCTION;

LIQUID CRYSTALS;

EID: 21244438341     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1925270     Document Type: Article

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37. See EPAPS Document No. E-JCPSA6-122-517524 for several low-energy conformations of MHOCPOOB and the absolute energy (containing the zero-point energy correction) difference (ΔE) between any conformer and the most stable conformer shown in Figs. S1(a)-S1(h). Figure S2 presents the synchronous 2D infrared correlation spectrum between the 3020-2800- and 1780-1580- cm-1 regions. Figures S3(a) and S3(b) show the synchronous and asynchronous 2D infrared correlation spectra in the 1780-1580- cm-1 region. Table SI presents all the optimized parameters on the most stable conformation of MHOCPOOB and Table SII presents all the fundamental vibrations computed frequencies (unscaled) on the most stable conformation of MHOCPOOB. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).