Influence of cation and CH⋯Br hydrogen bond in benzene-bromobenzene mixture on stimulated Raman scattering

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• 作者：Fangfang Li^a ; Zhiwei Ma^a ; Wenhui Fang^b ; Shenghan Wang^a ; Tianyu Li^a ; Chenglin Sun^a ; Zhiwei Men^a ; ^{zwmen@jlu.edu.cn" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Hydrogen bond ; Dimer cation ; Trimer ; Benzene&ndash ; bromobenzene
• 刊名：Optik - International Journal for Light and Electron Optics
• 出版年：2016
• 出版时间：July 2016
• 年：2016
• 卷：127
• 期：13
• 页码：5347-5350
• 全文大小：1161 K

文摘

Stimulated Raman scattering (SRS) of the aromatic CH stretching band is enhanced, and the frequency of CBr out-of-plane bending mode shifts upon laser-induced plasma generation in benzene–bromobenzene mixture. The effect of mixture ratio on the mechanism of SRS enhancement is attributed to the formation of cationic (benzene–bromobenzene)⁺ complexes under strong excitation conditions. When the volume ratio of benzene and bromobenzene is 1:2, the optimized trimer (bromobenzene–benzene–bromobenzene) leads to a shift of a Raman band, which could be due to the role of CH⋯Br hydrogen bond in the trimer. Results are consistent with Gaussian (EM64L-G09RevB.01) simulation data, which is performed at B3LYP/6-31G levels, which all geometries were fully optimized using the minimum analytical gradient method.