Ab initio calculations on the geometries and stabilities of acetylene complexes

Journal Article · Thu Jul 12 04:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100377a035· OSTI ID:6519300

Yu, Jianguo; Su, Shujun; Bloor, J E ^[1]

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1. Univ. of Tennessee, Knoxville (USA)

Structures of four different molecular complexes of acetylene, (C{sub 2}H{sub 2}){sub 2}, (C{sub 2}H{sub 2}){sub 3}, (C{sub 2}H{sub 2}){sub 4}, and (C{sub 2}H{sub 2}){sub 5}, have been studied at both the Hartree-Fock and the Moller-Plesset perturbation (MP2) levels. For the dimer a T-shaped structure of C{sub 2v} symmetry is found to be the most stable, for (C{sub 2}H{sub 2}){sub 3} a twisted C{sub 3h} structure is favored, and for (C{sub 2}H{sub 2}){sub 4} two structures have the same interaction energies. The one with S{sub 4} symmetry seems to be more experimentally favored. For (C{sub 2}H{sub 2}){sub 5}, a nonplanar structure is predicted to be most stable. The results show that all the acetylene complexes larger than the dimer which were studied show a preference for multiple T-type hydrogen bonding.

• OSTI ID: 6519300
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:14; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ACETYLENE
ALKYNES
CALCULATION METHODS
DIMERS
GEOMETRY
HARTREE-FOCK METHOD
HYDROCARBONS
MATHEMATICAL MODELS
MATHEMATICS
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
STABILITY