Journal
CHEMPHYSCHEM
Volume 9, Issue 6, Pages 891-895Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200700715
Keywords
ab initio calculations; aromatic compounds correlation energy; density functional calculations; hydrogen bonding
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We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, namely the weak bond between an aromatic T system and an aliphatic C-H group. The new functional is a significant improvement over traditional density functionals, providing results which compare favorably to high-level quantum-chemistry techniques, but at considerably lower computational cost. Interaction energies in several model C-H/pi systems ore in good general agreement with coupled-cluster calculations, though equilibrium distances are consistently overpredicted when using the revPBE functional for exchange. The new functional predicts changes in energy upon addition of halogen substituents correctly.
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