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Theoretical study of hydrogen‐bonded complexes of benzene with hydrides of astrochemical interest
Author(s) -
Nait Achour M.,
Belmecheri M. R.,
Berthier G.,
Savinelli R.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21534
Subject(s) - chemistry , basis set , benzene , computational chemistry , hydrogen bond , molecule , adduct , bond energy , binding energy , density functional theory , atomic physics , physics , organic chemistry
Post Hartree–Fock and DFT calculations have been performed for studying the possibility for a benzene support to be linked to various hydrides through a quasi Bz···HA bond. Interaction energy of compounds, including CH bonds (CH 4 , CH 3 F, CH 2 O, CHN, CHNO), NH bonds (NH 3 , NH 2 F, NHC, NHCO, NH 3 O), and OH bonds (OH 2 , OHF, NCOH), were evaluated, taking basis set superposition error (BSSE) and zero point vibrational energy (ZPVE) corrections into account. Numerical convergence of results with respect to the ingredients included at different steps of theory (basis set, DFT functionals, correlation treatments, geometry optimization) was tested mainly on the example of the water adduct and, for comparison, the Bz···H 3 O + system containing a cation instead of a neutral molecule. A rather large range of adsorption energies is obtained, from about 1 kcal/mol for methane to more than 6 kcal/mol for cyanic acid, according to the acidic character of the adsorbed species in each family of Bz···HA bonds. Some consequences for astrophysical problems involving PAHs in the interstellar medium are pointed out. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008