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Theoretical Studies of the Influence of an Intermolecular Force and an Electric Field on the Methanol Raman Spectrum
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-03-24 , DOI: 10.1021/acs.jpcc.9b08736 Shuhua Zhang 1 , Weigen Chen 1 , Haiyang Shi 1 , Weiran Zhou 1 , Jiayi Zhang 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-03-24 , DOI: 10.1021/acs.jpcc.9b08736 Shuhua Zhang 1 , Weigen Chen 1 , Haiyang Shi 1 , Weiran Zhou 1 , Jiayi Zhang 1
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The application of surface-enhanced Raman scattering (SERS) to detect methanol dissolved in transformer oil is one of the most promising online monitoring techniques for evaluating the transformer aging process. In this work, a microscopic cluster of methanol molecules was obtained by combining experiments and methanol molecular simulations, and the vibrational assignments of methanol Raman peaks were determined. A methanol–Ag19 complex was constructed, and the effect of an applied electric field on the charge transfer effect of the complex was analyzed. Applying an electric field will cause the relative position of methanol molecules in the complex to rotate, thereby changing the amount of charge transfer and the polarizability and resulting in charge redistribution and a Raman intensity change. Specifying the electric field strength can enhance or suppress the intensity of the Raman peak caused by the C–O stretching vibration in methanol molecules. Our research strengthens the understanding of the methanol microstructure and the charge transfer effect of an applied electric field on a SERS of a methanol molecule. This is of great importance for monitoring transformer aging with SERS.
中文翻译：
分子间力和电场对甲醇拉曼光谱影响的理论研究
利用表面增强拉曼散射（SERS）检测溶解在变压器油中的甲醇是评估变压器老化过程的最有希望的在线监测技术之一。在这项工作中，通过结合实验和甲醇分子模拟获得了甲醇分子的微观簇，并确定了甲醇拉曼峰的振动分配。甲醇-Ag 19构造了配合物，并分析了施加电场对配合物电荷转移效应的影响。施加电场将导致配合物中甲醇分子的相对位置旋转，从而改变电荷转移的量和极化率，并导致电荷重新分布和拉曼强度变化。指定电场强度可以增强或抑制由甲醇分子中C–O拉伸振动引起的拉曼峰的强度。我们的研究加强了对甲醇微观结构和外加电场对甲醇分子SERS的电荷转移效应的理解。这对于使用SERS监控变压器老化非常重要。
更新日期：2020-03-24
中文翻译：
分子间力和电场对甲醇拉曼光谱影响的理论研究
利用表面增强拉曼散射（SERS）检测溶解在变压器油中的甲醇是评估变压器老化过程的最有希望的在线监测技术之一。在这项工作中，通过结合实验和甲醇分子模拟获得了甲醇分子的微观簇，并确定了甲醇拉曼峰的振动分配。甲醇-Ag 19构造了配合物，并分析了施加电场对配合物电荷转移效应的影响。施加电场将导致配合物中甲醇分子的相对位置旋转，从而改变电荷转移的量和极化率，并导致电荷重新分布和拉曼强度变化。指定电场强度可以增强或抑制由甲醇分子中C–O拉伸振动引起的拉曼峰的强度。我们的研究加强了对甲醇微观结构和外加电场对甲醇分子SERS的电荷转移效应的理解。这对于使用SERS监控变压器老化非常重要。
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