期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 106, 期 51, 页码 12331-12339出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp021273e
关键词
-
Vibrational circular dichroism (VCD) and infrared (IR) spectra of (-)-3-butyn-2-ol in CCl4 solution have been calculated within the framework of the polarizable continuum model (PCM). Density functional theory and gauge-invariant atomic orbitals are exploited in the quantum-mechanical approach, and nonequilibrium and local field effects are taken into account in the solvation model. The influence of both dielectric environment effects and H-bonding intermolecular interactions are analyzed and compared to the experimentally observed variations of the spectra at different concentrations of alcohol.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据