In:
The Journal of Chemical Physics, AIP Publishing, Vol. 120, No. 3 ( 2004-01-15), p. 1330-1335
Abstract:
By the counterpoise-correlated potential energy surface method (interaction energy optimization), the structure of the π H-bond complex FH⋯C4H4⋯HF has been obtained at the second-order Møller–Plesset perturbation theory (MP2/aug-cc-pVDZ) level. Intermolecular interaction energy of the complex is calculated to be −7.8 kcal/mol at the coupled-cluster theory with single, double substitutions and perturbatively linked triple excitations CCSD (T)/aug-cc-pVDZ level. The optimized structure is a “wheel with a pair of pedals” shaped (1|1) structure in which both HF molecules almost lie on either vertical line passing through the middle-point of the C=C bond on either side of the horizontal plane of the C4 ring for cyclobutadiene. In the structure, an antiaromatic ring π-dihydrogen bond is found, in which the proton acceptor is antiaromatic 4 electron and 4 center π bond and the donors are both acidic H atoms of HF molecules. In accompanying with the π-dihydrogen bond, two secondary interactions are exposed. The first is a repulsive interaction between an H atom of HF and a near pair of H atoms of C4H4 ring. The second is the double π-type H bond between two lone pairs on a F atom and a far pair of H atoms.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2004
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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