Calculation of vibrational spectra of polymers

With the increasing demand for industrial product quality improvement and production rationalization, the vibrational spectroscopic techniques of Raman, infra-red (IR), and near-infrared (NIR) spectroscopy have – in combination with light-fiber optics, new in-line and on-line probes, chemometric evaluation procedures, and imaging accessories – proved of value as extremely powerful tools for academic and industrial polymer research, quality control and reaction as well as process monitoring. Polymers have become an integral part of our everyday life and this chapter will demonstrate that Raman, IR, and NIR spectroscopy are extremely important characterization and control tools for the whole life cycle of a polymeric product. Apart from an introduction to the theoretical, instrumental, and experimental fundamentals of vibrational spectroscopy, the principal aim of this chapter is to demonstrate to the reader with the help of selected examples the broad range of applicability of the three techniques and encourage him to fully exploit their potential for the characterization of the chemical and physical properties of polymers