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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical and Experimental Vibrational Spectroscopic Investigation of Two R_1R_2?Diphenylsilyl-Containing Monomers and Their Optically Active Derivative Polymer
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Theoretical and Experimental Vibrational Spectroscopic Investigation of Two R_1R_2?Diphenylsilyl-Containing Monomers and Their Optically Active Derivative Polymer

机译：两种含R_1R_2？二苯基甲硅烷基的单体及其光学活性衍生聚合物的理论和实验振动光谱研究

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摘要

FT-IR and Raman spectra of bis(4- aminophenyl)diphenylsilane (DIA) and a dicarboxylic acid containing the imide function and a L-alanine moiety (L-ALA) and their resultant polymer (PALA) were recorded in the 500?4000 cm~(?1) and 400?3800 cm~(?1) regions, respectively. The optically active poly(imide-amide) obtained has two sp~3 carbons in the main chain, favoring its flexibility. Raman analysis identifies the fluorescence produced by the electronic conjugation between the aromatic rings and the amidic groups, which affects the molecular fine structure. Thus, the theoretical study of the vibrational patterns has become a support and a complementary technique for the characterization of this fluorescent system. The optimized molecular geometry of the monomers and the polymeric unit using B3LYP and HF methods at the 6-31G(d) level of theory were used for the vibrational assignments. Thus, the small variations between the calculated and experimental vibration values could be related to possible intra- and/or intermolecular interactions or to the existence of a charge transfer phenomena between a donor or acceptor group within the system.
机译：在500？4000中记录了双（4-氨基苯基）二苯基硅烷（DIA）和含有酰亚胺功能和L-丙氨酸部分的二羧酸（L-ALA）及其所得聚合物（PALA）的FT-IR和拉曼光谱cm〜（？1）和400？3800 cm〜（？1）区域。所获得的旋光性聚酰亚胺酰胺在主链上具有两个sp〜3个碳原子，这有利于其柔韧性。拉曼分析确定了芳环和酰胺基之间电子共轭产生的荧光，这会影响分子的精细结构。因此，振动模式的理论研究已成为表征该荧光系统的支持和补充技术。使用B3LYP和HF方法在6-31G（d）的理论水平上优化了单体和聚合物单元的分子几何结构，用于振动分配。因此，计算的振动值和实验振动值之间的小变化可能与可能的分子内和/或分子间相互作用或系统中供体或受体之间存在电荷转移现象有关。

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