Elucidation of pH impacts on monosubstituted benzene derivatives using normal Raman and surface-enhanced Raman scattering

被引:9
|
作者
Xi, Wenjing [1 ]
Haes, Amanda J. [1 ]
机构
[1] Univ Iowa, Dept Chem, Iowa City, IA 52242 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2020年 / 153卷 / 18期
基金
美国国家科学基金会;
关键词
DENSITY-FUNCTIONAL THEORY; VIBRATIONAL-SPECTRA; CHARGE-TRANSFER; BENZOIC-ACID; INTERMOLECULAR INTERACTIONS; MOLECULAR-STRUCTURE; FREQUENCY-SHIFTS; SELECTION-RULES; SILVER; SPECTROSCOPY;
D O I
10.1063/5.0029445
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Raman spectral vibrational frequencies are used to probe the local chemical environment surrounding molecules in solution and adsorbed to gold nanostars. Herein, the impacts of functional group protonation on monosubstituted benzene derivatives with amine, carboxylic acid, or hydroxide are evaluated. Changes in binding affinity and orientation are apparent by evaluating systematic variations in vibrational frequencies. Notably, the electron donating abilities of these functional groups influence the vibrational frequency of the ring breathing mode, thus leading to improved spectral interpretation. Furthermore, gold nanostars are used to investigate the impact of molecular protonation on the adsorption of benzoic acid/benzoate to gold. The changes in molecular protonation are measured using zeta potential and the surface-sensitive technique, surface-enhanced Raman scattering. These methods reveal that pH variations induce carboxylate protonation and electron redistribution that weaken molecular affinity, thereby causing the molecule to adopt a perpendicular to parallel orientation with respect to the nanostar surface. Functional group identity influences the ring breathing mode frequency as a function of changes in electron donation from the functional group to the ring in solution as well as molecular affinity to and orientation on gold. This exploitation of vibrational frequencies facilitates the elucidation of molecule behavior in complex systems.
引用
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页数:9
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