N(1)和N(10)取代的lumichrome衍生物光谱的理论建模

IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Acta Chimica Slovaca Pub Date : 2020-10-01 DOI:10.2478/acs-2020-0017
D. Cagardová, J. Truksa, M. Michalík, Jan Richtár, J. Krajcovic, M. Weiter, Vladimír Lukes
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引用次数: 0

摘要

摘要用密度泛函理论对(7,8-二甲基化)异恶唑嗪及其取代N(1)和N(10)位的衍生物进行了系统的研究。本工作的主要目的是直接研究取代基对分子结构的影响。此外,还计算了HOMED芳香性指数来描述几何变化的范围。通过形状和能级的变化,讨论了参比异恶嗪、异恶嗪和lumichrome衍生物的前沿分子轨道。通过TD-DFT方法测定光跃迁能,分析了光物理性质。将获得的结果与先前公布的实验数据进行比较。
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Theoretical modeling of optical spectra of N(1) and N(10) substituted lumichrome derivatives
Abstract A systematic study of (7,8-dimethylated) alloxazine, isoalloxazine, and their derivatives with substituted N(1) and N(10) positions was conducted using the density functional theory. The main aim of this work was the direct investigation of substituent effect on the molecular structure. Furthermore, HOMED aromaticity indices were calculated to describe the scope of the geometry changes. Frontier molecular orbitals of reference alloxazine, isoalloxazine and lumichrome derivatives were discussed by means of changes in their shape and energy levels. Photophysical properties were analyzed by determination of optical transition energies using the TD-DFT method. Obtained results were compared with previously published experimental data.
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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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