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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Measurement and Calculation of Absolute Rotational Strengths for Camphor, α-Pinene, and Borneol
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Measurement and Calculation of Absolute Rotational Strengths for Camphor, α-Pinene, and Borneol

机译：樟脑，α-P烯和冰片的绝对旋转强度的测量和计算

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Experimental dipole and rotational strengths of the three optically active terpenes were compared to those obtained from the magnetic field perturbation (MFP) and vibronic coupling theory (VCT), and the results were analyzed in order to facilitate future extension of current vibrational circular dichroism (VCD) simulation techniques to bigger molecules. Experimental VCD patterns could be faithfully reproduced by both calculations, but the absolute VCD intensities are usually underestimated. The size of the basis set is the main limitation in both the MFP and VCT calculations. Harmonic frequencies and dipolar strengths obtained by Hartree-Fock and five density functional methods are compared to experiment for α-pinene. For borneol, a natural occurrence and spectral representation of its conformers are discussed on the basis of comparison of the theoretical and experimental frequencies and VCD and absorption intensities.
机译：将这三种旋光性萜烯的实验偶极子和旋转强度与通过磁场扰动（MFP）和振动耦合理论（VCT）获得的偶极子和旋转强度进行了比较，并对结果进行了分析，以利于将来扩展当前的振动圆二色性（VCD） ）模拟更大分子的技术。两种计算都可以忠实地再现实验VCD模式，但通常会低估VCD的绝对强度。基集的大小是MFP和VCT计算中的主要限制。将Hartree-Fock和五种密度泛函方法获得的谐波频率和偶极强度与α-to烯的实验进行了比较。对于冰片，在理论和实验频率以及VCD和吸收强度的比较基础上，讨论了冰片的自然存在及其构象的光谱表示。

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