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Interactions involving aromatic systems: Benzene + acetylene
Author(s) -
Scheiner Steve,
Szczȩśniak M. M.
Publication year - 1984
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.560260721
Subject(s) - acetylene , chemistry , benzene , ab initio , interaction energy , quadrupole , computational chemistry , dispersion (optics) , basis set , configuration interaction , molecule , atom (system on chip) , chemical physics , atomic physics , physics , quantum mechanics , organic chemistry , density functional theory , computer science , embedded system
Various configurations of the system composed of benzene and acetylene are investigated in an effort to identify the most stable. The total interaction energy is computed as the sum of the dispersion energy E D and Δ E SCF , the interaction energy calculated by ab initio molecular orbital methods. Pairwise summation schemes of both the atom–atom and bond–bond types are used to evaluate E D . The most stable structure is found to be that in which the acetylene approaches benzene from above and is oriented such that it lies directly along the C 6 axis of benzene. Although the contribution of dispersion to the total interaction energy is dominant, the smaller electrostatic component plays a crucial role in controlling the relative orientations of the two molecules. Indeed, it is possible to select the most stable configuration solely on grounds of the most favorable quadrupole–quadrupole interaction. The likelihood of observation of this configuration is further confirmed by consideration of basis set extension and entropic effects.