Characterization of H-bonding networks in chiral alcohols using Infrared, Raman and Vibrational Circular Dichroism spectroscopies, and density functional calculations: (S)-(鈭?-perillyl alcohol

详细信息	查看全文 | 推荐本文 |

• 作者：Francisco Partal Ureñ ; a ; Juan Ramó ; n Avilé ; s Moreno ; Juan Jesú ; s Ló ; pez Gonzá ; lez ; ^{jjlopez@ujaen.es}
• 刊名：Tetrahedron ; Asymmetry
• 出版年：2012
• 期刊代码：108_09574166
• 类别：ch
• 出版时间：15 April, 2012
• 卷：23
• 期：6-7
• 页码：515-525
• 文件大小：1686 K

摘要

For the first time, a study of the H-bonding network in which the chiral alcohol (4-isopropenylcyclohex-1-en-1-yl)methanol [(S)-(鈭?-perillyl alcohol] is involved (in neat liquid and in CCl₄ solution) is carried out. For this task, Infrared (IR), Raman and Vibrational Circular Dichroism (VCD) spectroscopies are applied together with theoretical calculations based on Density Functional Theory. Most of the experimental features are reproduced taking into account five different rotamers of the monomer, a dimer, and a cyclic trimer. For this species, IR and Raman techniques are useful to study H-bonding networks only in the 4000-3200 cm^鈭? region. In contrast, VCD spectroscopy is useful in the 4000-900 cm^鈭? region.