H and C-13 NMR Database of Polymers

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タイトル別名
  • POLYSPECS

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説明

PQLYSPECS is an acronym from Polymer NMR Spectral Database system and consists of H and 13C NMR spectra of commercial polymers all of which are originally obtained for the system. With the objective to help NMR specialists and polymer chemists elucidate molecular structures of organic polymers, 1H spectra were measured at 500MHz and 125MHz, respectively, for 206 different polymers, together with 13C at the corresponding frequencies. They were recorded with related information such as experimental conditions as well as assignment of peaks in a CD-ROM of 540M-bytes This system has functions to process spectra graphically, to analyze them quantitatively and to retrieve spectra via polymer names, structures, substructures, polymer classification codes, chemical shifts etc. and has been developed on a personal computer. The assignment were given to as many NMR signals as possible that correspond to main structures of homopolymers, as well as to copolymer sequences, stereoregular tacticities, branch structures, irregular bonds, end groups, and so on. The system has been designed to allow for users to develop their own elaborated functions such as estimation of chemical shifts and structural elucidation for advanced research of polymers. Although additivity rules for 13C chemical shifts are useful for those purpose, parameters in the rules are not always easy to obtain, especially for polymers which have long range interaction among subgroups in main chains and side chains. Parameters in additivity rules are easily decided by using appropriate sets of data in the databases. This is an example of sophisticated application of POLYSPECS, to which infrared spectra will be added in the next version to be issued soon.

収録刊行物

  • Analytical Sciences

    Analytical Sciences 7 (Supple), 1601-1604, 1991

    社団法人 日本分析化学会

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