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Two-Dimensional Correlation Study of Uniaxially Drawn Poly(Ethylene Terephthalate) Films by Using Attenuated Total Reflection Based Dynamic Compression Modulation Step-Scan Fourier Transform Infrared in Combination with Spectral Simulation Analysis by Density Functional Theory

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Abstract:

Attenuated total reflection (ATR) based dynamic compression modulation two-dimensional (2D) correlation studies of uniaxially drawn poly(ethylene terephthalate) (PET) films have been performed in combination with spectral simulation analysis by density functional theory (DFT). The dynamic 2D infrared (IR) correlation spectra in the region of the CCO stretching mode vibrations show four distinct correlation peaks located around 1290, 1265, 1248, and 1234 cm−1. These bands can be clearly assigned to the combination bands or coupling modes of the CH in-plane bend of the benzene ring or the CH2 deformation of the ethylene glycol unit, as well as CCO stretching vibrations, which are gauche conformer's characteristic bands, by DFT analysis. The sequential analysis of 2D correlation data shows that, upon applying the dynamic compression, the response of the side chain regions (ester groups) occurs first, followed by that of the backbone regions (benzene rings). The ATR based dynamic compression modulation 2D correlation spectroscopy in combination with DFT analysis can be a powerful tool for various polymer characterizations.

Keywords: ATTENUATED TOTAL REFLECTION; COMPRESSION MODULATION; DENSITY FUNCTIONAL THEORY; DFT; DYNAMIC SPECTROSCOPY; FTIR; INTERNAL REFLECTION; MOLECULAR ORBITAL SIMULATION; POLARIZED ATR; POLY(ETHYLENE TEREPHTHALATE); STEP-SCAN FOURIER TRANSFORM INFRARED SPECTROSCOPY

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/000370206776023386

Affiliations: 1: Material Analysis Division, Material Technology R&D Laboratories, Konica Minolta Technology Center Inc., No.1 Sakura-machi, Hino-shi, Tokyo, 191-8511, Japan 2: Thermo Electron K.K., C-2F, 3–9 Moriya-cho, Kanagawa-ku, Yokohama, 221-0022, Japan 3: The Procter & Gamble Company, 8611 Beckett Road, West Chester, Ohio 45069

Publication date: February 1, 2006

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