3 years ago

Davydov Collective Vibrational Modes and Infrared Spectrum Features in Aniline Crystal: Influence of Geometry Change Induced by van der Waals Interactions

Davydov Collective Vibrational Modes and Infrared Spectrum Features in Aniline Crystal: Influence of Geometry Change Induced by van der Waals Interactions
Rui-Xue Xu, Dong Hou, Yuan Kong, Xiao Zheng, Hou-Dao Zhang
Intermolecular interactions have significant influences on molecular crystals, oligomers, and various van der Waals clusters. They are essential in determining the quantum optics, quantum transport, and chemical properties of complex molecular systems. In this work, we investigate the infrared spectra of aniline crystal via the density functional theory. Then we identify four intriguing collective modes that are featured by NHHN wagging vibrations and four other collective modes that are featured by NH2 wagging vibrations. All these eight collective modes are due to Davydov splitting. To clarify the origin of such vibrational pattern, we further simulate aniline molecule and oligomers, and thoroughly analyze the spectra differences on some key vibrational modes, such as N–H wagging and torsional vibrations. Our results reveal that the chain structure of aniline crystal significantly enhances the van der Waals forces among adjacent molecules, and the intermolecular interactions are responsible for those NHHN wagging collective modes. Our study provides insights in intermolecular interactions and collective motions in aniline crystal and also establishes a standard protocol for the theoretical investigation of other van der Waals clusters.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b02862

DOI: 10.1021/acs.jpcc.7b02862

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.