Chakrabarty Suranjana, Ghosh Anup
a, Department of Condensed Matter of Physics and Materials Sciences, S. N. Bose National Centre for Basic Sciences JD Block, Sector-III, Salt Lake City Kolkata - 700 106 India
RSC Adv. 2023 Jan 5;13(2):1295-1300. doi: 10.1039/d2ra07177k. eCollection 2023 Jan 3.
Using infrared spectroscopy and density functional theory (DFT) calculations, we scrutinized an amide (dimethylformamide) as a "model" compound to interpret the interactions of amide 1 with different phenol derivatives (-chlorophenol (PCP) and -cresol (CP)) as "model guest molecules". We established the involvement of amide I in vibrational coupling with symmetric and asymmetric C[double bond, length as m-dash]C modes of different phenolic derivatives and how their coupling was dependent upon different guest aromatic phenolic compounds. Interestingly, substitution of phenol perturbed the pattern of vibrational coupling with amide I. The symmetric and asymmetric C[double bond, length as m-dash]C modes of PC were coupled significantly with amide 1. For PCP, the symmetric C[double bond, length as m-dash]C mode coupled significantly, but the asymmetric mode coupled negligibly, with amide I. Here, we reveal the nature of vibrational coupling based on the structure of a guest molecule hydrogen-bonded with amide I. Our conclusions could be valuable for depiction of the unusual dynamics of coupled amide-I modes as well as the dependency of vibrational coupling on altered factors.
我们使用红外光谱和密度泛函理论（DFT）计算，仔细研究了一种酰胺（二甲基甲酰胺）作为“模型”化合物，以解释酰胺1与不同酚衍生物（对氯苯酚（PCP）和对甲酚（CP））作为“模型客体分子”之间的相互作用。我们确定了酰胺I参与与不同酚衍生物的对称和不对称C═C模式的振动耦合，以及它们的耦合如何取决于不同的客体芳香酚类化合物。有趣的是，酚的取代扰乱了与酰胺I的振动耦合模式。PC的对称和不对称C═C模式与酰胺1显著耦合。对于PCP，对称C═C模式与酰胺I显著耦合，但不对称模式耦合可忽略不计。在这里，我们揭示了基于与酰胺I氢键结合的客体分子结构的振动耦合性质。我们的结论对于描述耦合酰胺-I模式的异常动力学以及振动耦合对改变因素的依赖性可能具有重要价值。
