On the Correlation between Electronic Spectra of Alternant Aromatic Hydrocarbons and Their Radical Cations

Author:

Khan Zahid H.1,Husain Mudassir M.1,Haselbach Edwin1

Affiliation:

1. Department of Physics, Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India (Z.H.K., M.M.H.); and Institut de chimie physique de l'Université, Pérolles, CH-1700 Fribourg, Switzerland (E.H.)

Abstract

On the basis of the spectroscopic data for some 40 alternant aromatic hydrocarbons, a simple correlation is given between the excited singlet state ( p band) of such molecules and the excited lowest-energy non-Koopmans state ( A band) for their radical cations. It is shown that, with the use of this relation, the energy of the doublet state for a radical cation can be reasonably estimated if the energy of the p band for its neutral precursor is known. We have also computed the doublet state energies of the aromatic hydrocarbons using the “SDT” relations, which involve three spectroscopic quantities, viz., the excited singlet ( S) and triplet ( T) states of a neutral molecule and the doublet ( D) state of its radical cation. The predictions of the proposed singlet-doublet state correlation are found to be far superior than those of the SDT relations.

Publisher

SAGE Publications

Subject

Spectroscopy,Instrumentation

Cited by 12 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3