从溶剂变色数据评价2(3)-四(叔丁基苯氧基)酞菁锌(II)的基态和激发态偶极矩

IF 3.5 Q2 CHEMISTRY, MULTIDISCIPLINARY
A. Ogunsipe, Patrick C. Bokolo
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引用次数: 1

摘要

本文采用基于Onsager反应场理论的溶剂变色位移法,对2(3)-四(叔丁基苯氧基)酞菁锌(II) (ZnTBPc)的基态偶极矩(mg)和激发态偶极矩(me)进行了半经验测定。结合Bakshiev方程和Kawski-Chamma-Viallet方程确定了me/mg的比值,而使用分子微观溶剂极性参数得到了Dm (me- mg)。ZnTBPc激发态(me=4.46D)的偶极矩是基态(mg=2.14D)的两倍多。这些数值表明,ZnTBPc激发态的电荷分离比基态更大。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Evaluation of Ground and Excited State Dipole Moments of 2(3)-tetra(tert-butylphenoxy)phthalocyaninato Zinc(II) from Solvatochromic Data
This article presents a semi-empirical determination of ground state dipole moment (mg) and excited state dipole moment (me) of 2(3)-tetra(tert-butylphenoxy)phthalocyaninato zinc(II) (ZnTBPc) using the solvatochromic shift method, which is based on the Onsager’s reaction field theory. A combined application of the Bakshiev’s equation and the Kawski-Chamma-Viallet’s equation was used to determine the ratio me/mg while the use of the molecular-microscopic solvent polarity parameter yielded the term Dm (me- mg). The dipole moment of ZnTBPc in its excited singlet state (me=4.46D) is more than twice as much as that in its ground state (mg=2.14D).These values suggest that the higher charge separation is greater in the excited state of ZnTBPc than in its ground state.
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来源期刊
Chemical Methodologies
Chemical Methodologies CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
3.10
自引率
1.80%
发文量
8
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