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Cyclohexane Vibrations: High-Resolution Spectra and Anharmonic Local Mode Calculations
The Journal of Physical Chemistry A ( IF 2.9 ) Pub Date : 2020-11-19 , DOI: 10.1021/acs.jpca.0c09185
Peter F. Bernath 1 , Edwin L. Sibert III 2
Affiliation  

High-resolution infrared absorption spectra of cyclohexane have been recorded from 1100 to 4000 cm–1 at room temperature and 241 K. Cyclohexane is an oblate symmetric top with D3d symmetry. A rotational analysis was obtained for the ν27 (eu) and ν14 (a2u) CH2 scissor modes at 1452.9 and 1456.4 cm–1, respectively. Several combination modes were also assigned and rotationally analyzed. The C–H stretching modes are perturbed by overtone and combination modes of the CH2 scissor vibrations, and an anharmonic local mode calculation was needed to interpret the spectra. The four main strong allowed C–H stretching modes appear as two a2u eu pairs near at 2862 and 2933 cm–1. The Fermi-resonance local mode model coupling terms give physical insight into the effects that organize the cyclohexane vibrational energy levels. The unstrained cyclohexane molecule is a useful paradigm for six-membered rings in larger chemical and biological systems.

中文翻译:

环己烷振动:高分辨率光谱和非谐局部模式计算

在室温和241 K下,已记录了1100至4000 cm –1的环己烷的高分辨率红外吸收光谱。环己烷是具有D 3 d对称性的扁球形对称顶部。为ν得到一种旋转分析27(E ù)和ν 14(一个2U)CH 2在1452.9和1456.4厘米剪刀模式-1,分别。还指定了几种组合模式并进行了旋转分析。CH的拉伸模式会受到CH 2的泛音和组合模式的干扰剪刀振动,需要非谐局部模式计算来解释光谱。四种主要的允许C–H拉伸模式在2862和2933 cm –1附近以两个2u e u对出现。费米共振本地模式模型耦合项使人们对构成环己烷振动能级的效应有了物理认识。未应变的环己烷​​分子是大型化学和生物系统中六元环的有用范式。
更新日期:2020-12-03
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