分子链长度对模型蒽和低聚物极化率的影响

IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Acta Chimica Slovaca Pub Date : 2022-01-01 DOI:10.2478/acs-2022-0013
Matej Uhliar, J. Matúska, D. Cagardová
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引用次数: 0

摘要

摘要系统地研究了基于六元和五元芳基的模型线性低聚物及其环熔(缩合)类似物的量子化学性质。计算了最佳几何形状的静电极化率。讨论了电子极化率和振动极化率对分子尺寸的影响,并估计了聚合物的极限。在熔融六元化合物中,双基电子结构的存在显著提高了极化率值。
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Impact of molecular chain length on polarizabilities of model acenes and oligomers
Abstract A systematic quantum chemical study of model linear oligomers and their ring-fused (condensed) analogues based on six-membered and five-membered aromatic units is presented. Static electric polarizabilities were calculated for optimal geometries. The dependence of electronic and vibrational polarizability contributions on the molecular size was discussed and polymer limits were estimated. The presence of a diradical electronic structure in fused six-membered compounds significantly increases the polarizability values.
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来源期刊
Acta Chimica Slovaca
Acta Chimica Slovaca CHEMISTRY, MULTIDISCIPLINARY-
自引率
12.50%
发文量
11
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