A liquid crucible model for aggregation of phenylacetylene in the gas phase

Saurabh Mishra, Dipak Kumar Sahoo, Po Jen Hsu, Yoshiyuki Matsuda, Jer Lai Kuo, Himansu S. Biswal, G. Naresh Patwari

研究成果: Article査読

9 被引用数 (Scopus)


The aggregation of phenylacetylene in the gas phase was investigated by selectively recording the IR spectra of clusters consisting of up to six monomer units. Analysis of the IR spectra with the aid of B97-D3/aug-cc-pVDZ level calculations reveals the formation of an anti-parallel π-stacked structure of the dimer and a hitherto unknown assembly of clusters incorporating exclusively aromatic C-H⋯π interactions between various units of the trimer and higher clusters. The aggregation behaviour of phenylacetylene in the gas phase is fundamentally different from benzene, phenol and aniline vis-à-vis their crystal structures. The structures of the three known polymorphic crystals can be reconciled by the formation of supramolecular synthons with acetylenic C-H⋯π interactions, which is preferred over energetically favored aromatic C-H⋯π interactions. Furthermore, the small (phenylacetylene)n [n = 3-6] clusters, the structures incorporating aromatic C-H⋯π interactions, can be envisaged as liquid-like aggregates which under varied conditions lead to the formation of multiple polymorphs during in situ cryo-crystallization.

ジャーナルPhysical Chemistry Chemical Physics
出版ステータスPublished - 2019

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学


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