Quantum-mechanical calculations of chiroptical properties have rapidly become the most popular method for assigning absolute configurations (AC) of organic compounds, including natural products. Black-box time-dependent Density Functional Theory (TDDFT) calculations of electronic circular dichroism (ECD) spectra are nowadays readily accessible to nonexperts. However, an uncritical attitude may easily deliver a wrong answer. We present to the Chirality Forum a discussion on what can be called good computational practice in running TDDFT ECD calculations, highlighting the most crucial points with several examples from the recent literature.

Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra

PESCITELLI, GENNARO
Primo
;
2016-01-01

Abstract

Quantum-mechanical calculations of chiroptical properties have rapidly become the most popular method for assigning absolute configurations (AC) of organic compounds, including natural products. Black-box time-dependent Density Functional Theory (TDDFT) calculations of electronic circular dichroism (ECD) spectra are nowadays readily accessible to nonexperts. However, an uncritical attitude may easily deliver a wrong answer. We present to the Chirality Forum a discussion on what can be called good computational practice in running TDDFT ECD calculations, highlighting the most crucial points with several examples from the recent literature.
2016
Pescitelli, Gennaro; Bruhn, Torsten
File in questo prodotto:
File Dimensione Formato  
Good_Chirality_2016_postprint.pdf

accesso aperto

Tipologia: Documento in Post-print
Licenza: Tutti i diritti riservati (All rights reserved)
Dimensione 892.04 kB
Formato Adobe PDF
892.04 kB Adobe PDF Visualizza/Apri
chir.22600.pdf

solo utenti autorizzati

Tipologia: Versione finale editoriale
Licenza: NON PUBBLICO - Accesso privato/ristretto
Dimensione 267.74 kB
Formato Adobe PDF
267.74 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/803507
Citazioni
  • ???jsp.display-item.citation.pmc??? 65
  • Scopus 361
  • ???jsp.display-item.citation.isi??? 366
social impact