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¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
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Related Experiment Video

Updated: Jul 3, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Published on: July 19, 2019

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Nicolás A Rodríguez1, Carlos A Chesta2,3, D Mariano A Vera1,4

  • 1Instituto de Química y Bioquímica de Mar del Plata, Departamento de Química y Bioquímica, Facultad de Ciencias Exactas y Naturales (UNMdP), Mar del Plata B7602AYL, Buenos Aires, Argentina.

Journal of Chemical Theory and Computation
|July 2, 2026
PubMed
Summary
This summary is machine-generated.

Predicting dye optical properties in protic solvents needs advanced methods beyond continuum models. A new workflow combining molecular dynamics, Markov State Models, and TD-DFT offers a cost-effective approach for accurate spectral prediction.

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Last Updated: Jul 3, 2026

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Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Materials Science

Background:

  • Accurately predicting optical properties of dyes in protic media is challenging.
  • Standard polarizable continuum models (PCM) often fail to capture specific solute-solvent interactions.

Purpose of the Study:

  • To introduce a novel computational workflow for predicting optical properties of dyes in protic solvents.
  • To improve the accuracy and cost-effectiveness of modeling electronic excitations in complex systems.

Main Methods:

  • Combining molecular dynamics (MD) simulations, time-lagged independent component analysis (TICA), and Markov State Models (MSM).
  • Utilizing time-dependent density functional theory (TD-DFT) with explicit H-bonded solvent molecules.
  • Developing an MSM(PCM)TD-DFT approach for analyzing system configurations.

Main Results:

  • Identified key system configurations and macrostates relevant for electronic excitation modeling.
  • Demonstrated that a few thermally accessible, non-optimized geometries can better represent experimental spectra than optimized structures.
  • Validated the approach on compounds with strong charge-transfer character.

Conclusions:

  • The MSM(PCM)TD-DFT workflow provides a promising and cost-effective method for understanding dye behavior in protic media.
  • This approach enhances the predictive power for optical properties by accounting for crucial solute-solvent interactions.