A Priori Prediction of Mass Spectrometric Product Patterns of Photoinitiated Polymerizations

作者：Joeckle Philipp; Radebner Judith; Haas Michael; Lamparth Iris; Stueger Harald; Moszner Norbert; Unterreiner Andreas Neil^*; Barner Kowollik Christopher^*

来源：ACS Macro Letters, 2018, 7(2): 132-136.

DOI：10.1021/acsmacrolett.7b00907

We introduce a method for the a priori prediction of mass spectra of complex poly(methyl methacrylate)s initiated by photoinitiators featuring multiple cleavage points. The method is based on permutation mathematics using multi-nomial coefficients to predict the probability of each poly (methyl methacrylate) species' isotopic pattern contribution to the overall mass spectrum. The method assumes a statistical behavior for the cleavage of the photoinitiator. The excellent agreement of the predicted mass spectrum based on multi-nomial coefficients with the experimental mass spectrum confirms a multipoint cleavage mechanism of the assessed photoinitiators. We exemplify our method for the prediction of mass spectra of poly(methyl methacrylate)s initiated by four tetraacylgermane derivates and one bisacylgermane, recorded after visible light pulsed-laser polymerization by high resolution Orbitrap electrospray ionization mass spectrometry (ESI-MS). The excellent agreement of our approach with experimental data suggests that a wide array of polymer mass spectra of polymers initiated by initiators capable of multiple cleavage events can be quantitatively predicted.

• 出版日期2018-2