气相吲哚和四种氮杂吲哚的电子光谱的计算研究。
Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles.
机构信息
Department of Chemistry, University of British Columbia, 2016 Main Mall, Vancouver, BC V6T 1Z1, Canada.
出版信息
Molecules. 2021 Mar 30;26(7):1947. doi: 10.3390/molecules26071947.
Abstract
After geometry optimization, the electron spectra of indole and four azaindoles are calculated by density functional theory. Available experimental photoemission and excitation data for indole and 7-azaindole are used to compare with the theoretical values. The results for the other azaindoles are presented as predictions to help the interpretation of experimental spectra when they become available.
摘要
吲哚和四种氮杂吲哚的电子能谱通过密度泛函理论进行了几何优化后计算得到。吲哚和 7-氮杂吲哚的可用实验光电子能谱和激发数据被用于与理论值进行比较。其他氮杂吲哚的结果被作为预测值呈现出来，以帮助在实验谱出现时解释实验谱。
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