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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Excited-State Forms of 2-Methylamino-6-methyl-4-nitropyridine N-Oxide and 2-Butylamino-6-methyl-4-nitropyridine N-Oxide
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Excited-State Forms of 2-Methylamino-6-methyl-4-nitropyridine N-Oxide and 2-Butylamino-6-methyl-4-nitropyridine N-Oxide

机译：2-甲基氨基-6-甲基-4-硝基吡啶N-氧化物和2-丁基氨基-6-甲基-4-硝基吡啶N-氧化物的激发态形式

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摘要

Excited-state quantum chemical calculations of two 2-alkyloamino-6-methyl-4-nitropyridine N-oxides are presented. Several different calculation methods and different basis sets were used, which all lead to similar results, although the precise values of excited-state energies and excited-state dipole moments differ. All methods used predict that in the S1 excited state four types of isomers occur. In three cases, these excited-state local energy minima correspond to ground-state isomers, and these all have a ππ* character. The fourth excited-state minimum, which we denote L*, does not have a corresponding ground-state isomer and has an nπ* character. This isomer is stable and plays an important role in understanding the photophysics of these molecules. In addition, we also calculated barriers between these excited-state minima, using predescribed reaction pathways. The theoretical results derived in this Article are confronted with experimental data from earlier papers.
机译：给出了两个2-烷基氨基-6-甲基-4-硝基吡啶N-氧化物的激发态量子化学计算。尽管激发态能量和激发态偶极矩的精确值不同，但使用了几种不同的计算方法和不同的基础集，所有这些都得出相似的结果。所有使用的方法都预测在S1激发态下会出现四种类型的异构体。在三种情况下，这些激发态局部能量极小值对应于基态异构体，并且都具有ππ*特征。第四激发态最小值（我们表示为L *）没有对应的基态异构体，并且具有nπ*特征。该异构体是稳定的，并且在理解这些分子的光物理性质中起重要作用。此外，我们还使用上述反应路径计算了这些激发态最小值之间的势垒。本文得出的理论结果与早期论文的实验数据相面对。

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