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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibrational States and Nitrile Lifetimes of Cyanophenylalanine Isotopomers in Solution
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Vibrational States and Nitrile Lifetimes of Cyanophenylalanine Isotopomers in Solution

机译：溶液中的振动状态和腈寿命在溶液中的氰基苯甲酸同位素

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摘要

Nitrile lifetimes and the structure of the vibrational state space of four isotopomers of cyanophenylalanine in solution are calculated. While the frequency of the nitrile of the four isotopomers decreases in the order (CN)-C-12-N-14, (CN)-C-12-N-15, (CN)-C-13-N-14, and (CN)-C-13-N-15, the lifetime varies nonmonotonically with the change in frequency. The vibrational properties of the molecules that control the lifetime are examined. The specific resonances that contribute to the lifetime are tuned by isotopic substitution, and the magnitudes of the anharmonic constants involved in the coupling of vibrations that mediate the lifetime of the nitrile vary with CN mass. The nature of the modes coupled to the nitrile varies, as the frequency of the nitrile changes with isotopic substitution. For some CN frequencies the modes coupled to the CN are rather localized to the ring, while at other frequencies the modes coupled to the CN are more delocalized. Comparison of the calculated frequencies and lifetimes with recent experimental measurements on these molecules is discussed.
机译：计算腈寿命和溶液中的四个同位素的振动状态空间的结构。虽然四个同位素的腈的频率在顺序（CN）-C-12-N-14，（CN）-C-12-N-15，（CN）-C-13-N-14， （CN）-C-13-N-15，寿命随着频率的变化而异。检查控制寿命的分子的振动性质。通过同位素取代调节贡献寿命的具体共振，并且涉及振动偶联的振动偶联的anharmonic常数的大小与CN质量变化。与腈耦合的模式的性质随着同位素取代的腈变化而变化。对于一些CN频率，耦合到CN的模式与环形相当定位于环，而在其他频率上耦合到CN的模式更加划分。讨论了计算频率和寿命与最近的这些分子实验测量的比较。

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