title: A π-stacked phenylacetylene dimer.
abstract: The structure of the phenylacetylene-dimer has been elucidated using IR-UV double resonance spectroscopy in combination with high level ab initio calculations at the CCSD(T)/CBS level. The IR spectra in the acetylenic and the aromatic C-H stretching regions indicate that the two phenylacetylene moieties are in identical environments and very similar to the phenylacetylene monomer. Calculated stabilization energies and the free energies at the CCSD(T)/CBS level favor the formation of an anti-parallel π-stacked structure. The DFT-SAPT energy decomposition analysis points out that the anti-parallel π-stacked structure maximizes electrostatic as well as the dispersion components of energy. The observed IR spectra are consistent with the anti-parallel π-stacked structure.
authors.affiliation: Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, India.
authors.forename: Surajit
authors.initials: S
authors.lastname: Maity
authors.forename: G Naresh
authors.initials: GN
authors.lastname: Patwari
authors.forename: Robert
authors.initials: R
authors.lastname: Sedlak
authors.forename: Pavel
authors.initials: P
authors.lastname: Hobza
mesh_terms: D000114:Acetylene / Q000031:analogs & derivatives* / Q000737:chemistry; D019281:Dimerization; D015394:Molecular Structure; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet
chemical_list: C044736:phenylacetylene; D000114:Acetylene