What question did this study set out to answer?

To develop and evaluate an ab initio computational framework for predicting vibrational absorption and vibrational circular dichroism spectra using density functional force fields.

November 1, 1994The Journal of Physical Chemistry23,444 citations

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

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PSPhilip J. StephensUniversité Paris-Sud FDF. J. DevlinUniversity of Southern California CCCary F. ChabalowskiJohns Hopkins University

Key Points

To develop and evaluate an ab initio computational framework for predicting vibrational absorption and vibrational circular dichroism spectra using density functional force fields.
Applied density functional theory (DFT) to compute harmonic force fields and nuclear derivatives.
Calculated atomic polar tensors and atomic axial tensors to determine vibrational absorption and circular dichroism spectral intensities.
Demonstrated that density functional force fields reliably simulate vibrational absorption spectra and optical activity in chiral molecules.
Established an ab initio theoretical framework enabling accurate assignment of absolute stereochemical configurations from vibrational circular dichroism experiments.

Abstract

ADVERTISEMENT RETURN TO ISSUEArticleNEXTAb Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force FieldsP. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. FrischCite this: J. Phys. Chem. 1994, 98, 45, 11623–11627Publication Date (Print):November 1, 1994Publication History Published online1 May 2002Published inissue 1 November 1994https://pubs.acs.org/doi/10.1021/j100096a001https://doi.org/10.1021/j100096a001research-articleACS PublicationsRequest reuse permissionsArticle Views22554Altmetric-Citations18558LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts

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Stephens et al. (1994) studied this question.

synapsesocial.com/papers/696f1593ea06cd50cf3010c5 https://doi.org/10.1021/j100096a001

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November 1, 1994The Journal of Physical Chemistry23,444 citations

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

View Full Paper

PSPhilip J. StephensUniversité Paris-Sud FDF. J. DevlinUniversity of Southern California CCCary F. ChabalowskiJohns Hopkins University

Key Points

To develop and evaluate an ab initio computational framework for predicting vibrational absorption and vibrational circular dichroism spectra using density functional force fields.
Applied density functional theory (DFT) to compute harmonic force fields and nuclear derivatives.
Calculated atomic polar tensors and atomic axial tensors to determine vibrational absorption and circular dichroism spectral intensities.
Demonstrated that density functional force fields reliably simulate vibrational absorption spectra and optical activity in chiral molecules.
Established an ab initio theoretical framework enabling accurate assignment of absolute stereochemical configurations from vibrational circular dichroism experiments.

Abstract

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Cite This Study

Stephens et al. (1994) studied this question.

synapsesocial.com/papers/696f1593ea06cd50cf3010c5 https://doi.org/10.1021/j100096a001

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