Loading...

Calculations of gas phase1H NMR chemical shifts of alcohols: An approach to optimize basis functions using factorial design

Tafazzoli, M ; Sharif University of Technology | 2008

345 Viewed
  1. Type of Document: Article
  2. DOI: 10.1002/cmr.a.20111
  3. Publisher: 2008
  4. Abstract:
  5. The wave functions for calculating gas phase 1H chemical shifts of primary and secondary alcohols have been optimized using factorial design as multivariate technique. Gas-phase experimental 1H chemical shifts of 18 alcohols were used to establish the best levels of theory for obtaining 1H chemical shift, among them the new experimental values of 1H chemical shifts of 10 alcohols were obtained in our laboratory. HF/6-31G(d,p) wave function is proposed as the best level of theory for calculating 1H chemical shifts of primary alcohols. For secondary alcohols, ONIOM(B3LYP/6-31G(d,p): HF/6-31G(d,p)) are recommended. An additional series of primary and secondary alcohols were used as test sets and their results confirmed the validity of approaches. © 2008 Wiley Periodicals, Inc
  6. Keywords:
  7. Alcohols ; Gas-phase 1H NMR chemical shift ; GIAO ; ONIOM ; Factorial design
  8. Source: Concepts in Magnetic Resonance Part A: Bridging Education and Research ; Volume 32, Issue 3 , 2008 , Pages 157-167 ; 15466086 (ISSN)
  9. URL: https://onlinelibrary.wiley.com/doi/10.1002/cmr.a.20111