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Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
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A comparative electron correlation treatment in H(2)S-benzene dimer with DFT and wavefunction-based ab initio

Yixuan Wang1, Beate Paulus

  • 1Albany State University, Albany, Georgia 31705.

Chemical Physics Letters
|November 13, 2010
PubMed
Summary
This summary is machine-generated.

Density functional theories (DFT) and Møller-Plesset perturbation (MP2) studied hydrogen sulfide-benzene dimers. MP2 confirmed experimental findings, while DFT methods underestimated binding energies but PW91LYP and MPWB1K showed promise.

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Area of Science:

  • Computational chemistry
  • Molecular interactions
  • Quantum chemistry

Background:

  • Understanding non-covalent interactions is crucial in chemistry.
  • The hydrogen sulfide-benzene dimer serves as a model system for studying these interactions.
  • Accurate theoretical prediction of binding energies is essential for molecular modeling.

Purpose of the Study:

  • To investigate the conformational landscape of the hydrogen sulfide-benzene dimer.
  • To evaluate the performance of various density functional theories (DFT) against high-level wavefunction methods.
  • To identify reliable DFT functionals for predicting binding energies in such systems.

Main Methods:

  • Utilized a range of density functional theories (DFT) including PW91LYP and MPWB1K.
  • Employed second-order Møller-Plesset perturbation theory (MP2) for comparison.
  • Performed calculations using coupled cluster method with single and double excitations and perturbative triples (CCSD(T)) as a benchmark.
  • Applied the method of increments for detailed analysis of binding contributions.

Main Results:

  • Three major conformations of the H(2)S-benzene dimer were identified.
  • MP2 results aligned with experimental data, identifying a tilted C(s)-symmetry structure as stable.
  • Most DFT methods underestimated binding energies compared to CCSD(T).
  • PW91LYP and MPWB1K functionals provided the most accurate binding energies among tested DFT methods.
  • The method of increments accurately reproduced 99% of the binding energy calculated at the CCSD(T) level.

Conclusions:

  • MP2 and CCSD(T) are reliable for studying H(2)S-benzene dimer.
  • PW91LYP and MPWB1K show potential for accurate binding energy predictions in similar systems.
  • DFT methods require careful selection for reliable computational chemistry studies.
  • The method of increments offers an efficient approach to capture significant binding contributions.