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Protocol for the Solid-phase Synthesis of Oligomers of RNA Containing a 2'-O-thiophenylmethyl Modification and Characterization via Circular Dichroism
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Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism.

T Q Teodoro1,2, M A J Koenis3, R Rüger4

  • 1Departamento de Química , FFCLRP, Universidade de São Paulo , Avenida Bandeirantes 3900 , Ribeirão Preto , 14040-901 São Paulo Brazil.

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Density functional based tight binding (DFTB) theory can approximate vibrational circular dichroism (VCD) spectra. This method offers a computationally cheaper alternative to density functional theory (DFT) for determining chiral molecule configurations.

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Area of Science:

  • Spectroscopy
  • Computational Chemistry
  • Chiroptical Methods

Background:

  • Vibrational circular dichroism (VCD) spectroscopy is crucial for determining the absolute configuration of chiral molecules.
  • Calculating theoretical VCD spectra necessitates computationally intensive methods, including the construction of force constant matrices and the computation of atomic polar and axial tensors.
  • Current methods often require significant computational resources, limiting their widespread application.

Purpose of the Study:

  • To evaluate the feasibility of using Density Functional Based Tight Binding (DFTB) theory for calculating Vibrational Circular Dichroism (VCD) spectra.
  • To assess the accuracy and computational efficiency of a DFTB-based VCD model compared to traditional Density Functional Theory (DFT) methods.
  • To explore the potential of combining DFTB with DFT in composite methods for improved VCD spectrum prediction.

Main Methods:

  • Implementation of a VCD model utilizing DFTB theory for calculating atomic polar and axial tensors and other necessary quantities.
  • Evaluation of various DFTB parametrizations for their performance in predicting vibrational frequencies, electric dipole gradients, and normal modes.
  • Application of DFTB in conjunction with DFT within composite methods to predict VCD spectra.

Main Results:

  • DFTB parametrizations were found to be inadequate for accurately predicting vibrational frequencies and electric dipole gradients.
  • However, DFTB successfully provided reasonable normal modes at a significantly reduced computational cost compared to DFT.
  • Composite methods incorporating DFTB and DFT enabled the computation of accurate VCD spectra with substantially lower computational demand.

Conclusions:

  • While standard DFTB parametrizations have limitations for VCD calculations, their ability to generate accurate normal modes is valuable.
  • Combining DFTB with DFT in composite approaches offers a promising strategy for efficient and accurate VCD spectrum prediction.
  • This approach significantly lowers the computational cost associated with determining the absolute configuration of chiral systems using VCD spectroscopy.