Gitam University-Hyderabad Campus, Rudraram Village, Patancheru (M) Medak District, AP 502329, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Oct;114:520-30. doi: 10.1016/j.saa.2013.05.087. Epub 2013 Jun 6.
The molecular interaction between the polar systems of propan-1-ol and propionaldehyde for various mole fractions at different temperatures were studied by determining the frequency dependent complex dielectric permittivity by using the open-ended coaxial probe technique method in the microwave frequency range from 20 MHz to 20 GHz. The geometries are optimized at HF, B3LYP and MP2 with 6-311G and 6-311G+ basis sets. Dipole moments of the binary mixtures are calculated from the dielectric data using Higasi's method and compared with the theoretical results. Conformational analysis of the formation of hydrogen bond between the propan-1-ol and propionaldehyde is supported by the FT-IR and molecular polarizability calculations. The average relaxation times are calculated from their respective Cole-Cole plots. The activation entropy, activation enthalpy and Kirkwood correlation 'g' factor, excess permittivity (ε(E)), excess inverse relaxation time (1/τ)(E), Bruggeman parameter (f(B)) have also been determined for propan-1-ol and propionaldehyde and the results were correlated.
采用开口同轴探头技术在 20MHz 至 20GHz 的微波频率范围内，测定不同温度下不同摩尔分数的 1-丙醇和丙醛极性体系之间的分子相互作用。在 HF、B3LYP 和 MP2 水平上，采用 6-311G 和 6-311G+基组对几何形状进行了优化。利用 Higasi 方法从介电数据计算二元混合物的偶极矩，并与理论结果进行比较。FT-IR 和分子极化率计算支持 1-丙醇和丙醛之间氢键形成的构象分析。从各自的 Cole-Cole 图计算平均弛豫时间。还测定了 1-丙醇和丙醛的活化熵、活化焓和 Kirkwood 相关因子 'g'、过剩介电常数 (ε(E))、过剩逆弛豫时间 (1/τ)(E)、Bruggeman 参数 (f(B))，并对结果进行了关联。
