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Linear Response Function of Bond-Order.

Nayuta Suzuki1, Yuki Mitsuta2, Mitsutaka Okumura3

  • 1Graduate School of Science, Osaka University, Machikaneyama 1-1, Toyoanaka, Osaka 560-0043, Japan. suzukin15@chem.sci.osaka-u.ac.jp.

International Journal of Molecular Sciences
|October 30, 2016
PubMed
Summary

We developed a new method, the linear response function of bond-orders (LRF-BO), to analyze molecular properties. This LRF-BO approach accurately predicts acid dissociation constants and reveals insights into reaction mechanisms.

Keywords:
acid dissociation reactionbond orderlinear response function

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Physical chemistry

Background:

  • Understanding molecular electronic structure and reactivity is crucial in chemistry.
  • Existing methods for analyzing substituent effects and reaction mechanisms can be complex.
  • Bond order is a fundamental property reflecting molecular bonding.

Purpose of the Study:

  • To introduce and validate the linear response function of bond-orders (LRF-BO) for molecular systems.
  • To demonstrate the utility of LRF-BO in characterizing electronic effects and predicting chemical properties.
  • To explore the potential of LRF-BO in elucidating reaction mechanisms.

Main Methods:

  • Development of a real space integration scheme for calculating LRF-BO.
  • Application of LRF-BO to conjugated systems to detect inductive and resonance effects.
  • Correlation of LRF-BO values with Hammett constants for substituted benzoic acids to predict pKa.
  • Analysis of LRF-BO site-dependency for O-H bonds to understand acid dissociation.

Main Results:

  • LRF-BO successfully detects inductive and resonance effects in conjugated systems.
  • A linear relationship was found between Hammett constants and LRF-BO values for meta- and para-substituted benzoic acids, enabling pKa prediction.
  • LRF-BO values for O-H bonds show significant site-dependency upon virtual perturbation.
  • The site-dependency of LRF-BO provides insights into the reaction mechanism of acid dissociation.

Conclusions:

  • LRF-BO is a powerful computational tool for analyzing molecular electronic properties.
  • LRF-BO can accurately predict pKa values and offers a new avenue for studying reaction mechanisms.
  • The method provides a detailed understanding of how substituents influence molecular behavior and reactivity.