Quantum chemical modeling of UV Spectra of Polyurethane Structural Fragments

被引：0
|
作者：
M. A. Ksenofontov
D. S. Umreiko
M. B. Shundalau
机构：
[1] Belarusian State University,A. N. Sevchenko Institute of Applied Physical Problems
[2] Belarusian State University,undefined
来源：
Journal of Applied Spectroscopy | 2012年 / 79卷
关键词：
ab initio calculation; density functional theory; UV spectrum; isocyanates; urethanes;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Results of TDDFT calculations of characteristics for excited singlet states of mono- and diisocyanates and carbamates containing from one to three phenyl groups are presented. The influence of the structural composition of the isocyanate/carbamate on the formation of its UV absorption spectrum was analyzed.
引用
收藏
页码：339 / 343
页数：4
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