Density Functional Calculations, Structure, and Vibrational Frequencies of 2-Cyclopenten-1-one in Its S_0, S_1(n,π~*), T_1(n,π~*), and T_2(π,π~*) States

Jaebum Choo; Sunghwan Kim; Stephen Drucker; Jaan Laane

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Density Functional Calculations, Structure, and Vibrational Frequencies of 2-Cyclopenten-1-one in Its S_0, S_1(n,π~*), T_1(n,π~*), and T_2(π,π~*) States

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Density Functional Calculations, Structure, and Vibrational Frequencies of 2-Cyclopenten-1-one in Its S_0, S_1(n,π~), T_1(n,π~), and T_2(π,π~*) States

机译：2-Cyclopenten-1-one在S_0，S_1（n，π〜*），T_1（n，π〜*）和T_2（π，π〜*）状态下的密度泛函计算，结构和振动频率

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Density functional calculations have been carried out on the S_0, S_1(n,π~*), and T_1(n,π~*) states of 2-cyclopenten-1-one (2CP) to complement the experimental study of the triplet state using cavity ringdown spectroscopy described in the previous paper. Structures and vibrational frequencies were calculated for each state at both the B3LYP/6-31+G(d,p) and B3LYP/6-311+G(d,p) levels. The structural information was used to obtain the kinetic energy part of the ring-bending Hamiltonian, for the analysis of triplet-state spectral data. The density functional calculations show the molecule in its S_0 and S_1 states to be planar, but to have a small barrier to planarity in the T_1(n,π~*) triplet state. This is in line with potential-energy fits to the experimental ring-bending levels for each state. The calculated barrier for the T_2(π,π~*) state is 999 cm~(-1). This provides further confirmation that the cavity ringdown data, from which a 43-cm~(-1) barrier was determined, correspond to the T_1(n,π~*) state. The calculated vibrational frequencies are in excellent agreement with the experimental data for the S_0 state and also for the most part for the S_1 and T_1 states. Notably, the frequency calculated for the very anharmonic ring-bending vibration cannot be expected to be very accurate.

机译：已经对2-环戊烯-1-一（2CP）的S_0，S_1（n，π〜*）和T_1（n，π〜*）状态进行了密度泛函计算，以补充对三重态的实验研究使用先前论文中描述的腔衰荡光谱学。在B3LYP / 6-31 + G（d，p）和B3LYP / 6-311 + G（d，p）水平下针对每种状态计算结构和振动频率。结构信息用于获得弯曲的哈密顿量的动能部分，用于分析三重态光谱数据。密度泛函计算表明，处于S_0和S_1状态的分子是平面的，但在T_1（n，π〜*）三重态下对平面的壁垒很小。这与每个状态的实验环弯曲水平的势能拟合相符。 T_2（π，π〜*）态的计算势垒为999 cm〜（-1）。这提供了进一步的确认，即从中确定了43 cm〜（-1）势垒的腔振铃数据对应于T_1（n，π〜*）状态。所计算的振动频率与S_0状态的实验数据非常吻合，并且在大多数情况下与S_1和T_1状态的振动频率也非常吻合。值得注意的是，对于非常不协调的环形弯曲振动计算出的频率不能期望非常精确。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2003年第49期|共5页
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Jaebum Choo; Sunghwan Kim; Stephen Drucker; Jaan Laane;
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中图分类物理化学（理论化学）、化学物理学;
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Density Functional Calculations, Structure, and Vibrational Frequencies of 2-Cyclopenten-1-one in Its S_0, S_1(n,π~*), T_1(n,π~*), and T_2(π,π~*) States

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Density Functional Calculations, Structure, and Vibrational Frequencies of 2-Cyclopenten-1-one in Its S_0, S_1(n,π~), T_1(n,π~), and T_2(π,π~*) States