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Related Concept Videos

Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group...
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π Molecular Orbitals of 1,3-Butadiene

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Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
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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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VSEPR Theory for Determination of Electron Pair Geometries
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VSEPR Theory02:37

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Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
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Related Experiment Videos

Can Range-Separated and Hybrid DFT Functionals Predict Low-Lying Excitations? A Tookad Case Study.

Boxue Tian1, Emma S E Eriksson1, Leif A Eriksson1

  • 1School of Chemistry, National University of Ireland - Galway, Galway, Ireland and Örebro Life Science Center, School of Science and Technology, Örebro University, 701 82 Örebro, Sweden.

Journal of Chemical Theory and Computation
|December 1, 2015
PubMed
Summary
This summary is machine-generated.

New DFT functionals accurately predict photosensitizer properties for photodynamic therapy. The ωB97XD functional shows superior performance in calculating low-lying excitations for drug development.

Related Experiment Videos

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Photodynamic Therapy

Background:

  • Photosensitizers like Tookad (Pd-bacteriopheophorbide, Pd-BPheid) are crucial for photodynamic therapy, particularly for prostate tumors.
  • Accurate prediction of spectral properties is essential for developing new photosensitizers.

Purpose of the Study:

  • To evaluate the performance of various Time-Dependent Density Functional Theory (TD-DFT) functionals in predicting the spectral properties of Pd-BPheid and metal-free BPheid.
  • To identify optimal functionals for calculating low-lying excitations relevant to photodynamic therapy drug development.

Main Methods:

  • Time-Dependent Density Functional Theory (TD-DFT) calculations.
  • Assessment of functionals including B3LYP, CAM-B3LYP, M06 variants, ωB97XD, and others.
  • Focus on predicting the Qy transition band (>600 nm).

Main Results:

  • The ωB97XD functional demonstrated the best performance for the Qy transition band, with minimal error (≤0.05 eV).
  • CAM-B3LYP also showed good performance, while B3LYP and PBE1PBE exhibited significant deviations from experimental values.
  • Basis set choice and geometry optimization functional had minor impacts on excited-state calculations.

Conclusions:

  • ωB97XD is a highly suitable functional for accurately predicting the low-lying excitation energies of photosensitizers for photodynamic therapy.
  • The findings guide the selection of computational methods for future drug development in this field.