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Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation.

Monika Srebro1,2, Jochen Autschbach1

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Journal of Chemical Theory and Computation
|November 24, 2015
PubMed
Summary
This summary is machine-generated.

Tuning range-separation parameters (γ) in density functional theory improves optical rotation calculations for molecules like β-pinene and helicenes, showing promise for accurate chemical predictions.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Range-separated hybrid density functionals are widely used.
  • Accurate calculation of optical rotations (ORs) is crucial in stereochemistry.
  • System-specific parameterization can enhance theoretical model performance.

Purpose of the Study:

  • To investigate the impact of system-specific range-separation parameters (γ) on optical rotation (OR) calculations.
  • To assess the accuracy of tuned density functional theory (DFT) methods against experimental and high-level computational data.
  • To evaluate the performance across a diverse set of organic molecules.

Main Methods:

  • Utilized Kohn-Sham density functional theory with range-separated hybrid functionals.
  • Adjusted range-separation parameters (γ) to satisfy the condition -ε(HOMO)(N) = IP (ionization potential).
  • Calculated optical rotations at three different wavelengths for a set of molecules, including methyloxirane, norbornenone, β-pinene, and helicenes.

Main Results:

  • Tuning the γ parameter led to improved OR calculations for β-pinene and [6]helicene, [7]helicene, and their derivatives.
  • The adjusted parameters showed minimal negative impact on the accuracy for other tested molecules.
  • Energy behavior as a function of fractional charge was analyzed for β-pinene.

Conclusions:

  • System-specific tuning of range-separation parameters in DFT offers a viable strategy for enhancing the accuracy of optical rotation predictions.
  • This approach demonstrates improved performance for specific molecular systems, particularly those with complex electronic structures like helicenes.
  • The findings suggest that optimized DFT functionals can provide reliable predictions for chiroptical properties.