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AM1 Semi-Empirical Calculations of the Nature of π, π -Acceptor pairs | ||
| Al-Mustansiriyah Journal of Science | ||
| Article 1, Volume 19, Issue 5, 2008, Pages 10-21 | ||
| Author | ||
| Raheem J. Aziz | ||
| Abstract | ||
| The molecular orbital calculations by using AM1 semi-empirical method was applied to study the weak π, π-complexes between -donors (D: benzene, mesitylene, hexamethylbenzene, hexaethylbenzene (sterically hindered) and -acceptors (A: tetracyanoethylene, 1,3,5-trinitrobenzene) in gas phase. The optimized geometry of the complexes showed interaction between the donor molecule and acceptor molecule to form different charge transfer (CT) complexes. Good correlation between the calculated enthalpy of formation for the [D,A] complexes in gas phase and the experimental data in solution. Importantly, such AM1 semi-empirical calculations are a useful tool for evaluating the steric hindrance of donor (hexaethylbenzene) -acceptor (tetracyanoethylene, 1,3,5-trinitrobenzene) associatio | ||
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