𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides

✍ Scribed by Radek Pohl; Martin Dračínský; Lenka Slavětínská; Miloš Buděšínský

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
347 KB
Volume
49
Category
Article
ISSN
0749-1581

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

A series of model tertiary amines were oxidized in situ in an NMR tube to amine N‐oxides and their ^1^H and ^13^C NMR spectra were recorded. Next, the chemical shifts induced by oxidation (Δδ) were calculated using different GIAO methods investigating the influence of the method [Hartree‐Fock (HF), Moeller‐Plesset perturbation, density functional theory (DFT)], the functional applied in the DFT (B3LYP, BPW, OPBE, OPW91) and the basis set used [6‐31G*, 6‐311G**, 6‐311 + + G** and 6‐311 + + G(3df,3pd)]. The best results were obtained with the HF/6‐311 + + G** and OPBE/6‐311 + + G** methods. The computation/experiment comparison approach was used for the configuration prediction of chiral amine N‐oxides—(R) and (S)‐agroclavine‐6‐N‐oxide. Copyright © 2011 John Wiley & Sons, Ltd.

📜 SIMILAR VOLUMES

Observed and calculated 1H and 13C chemi
Observed and calculated 1H and 13C chemical shifts induced by the in situ oxidation of model sulfides to sulfoxides and sulfones
✍ Martin Dračínský; Radek Pohl; Lenka Slavětínská; Miloš Buděšínský 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 322 KB

## Abstract A series of model sulfides was oxidized in the NMR sample tube to sulfoxides and sulfones by the stepwise addition of __meta__‐chloroperbenzoic acid in deuterochloroform. Various methods of quantum chemical calculations have been tested to reproduce the observed ^1^H and ^13^C chemical

13C chemical shifts and 1H-13C coupling
13C chemical shifts and 1H-13C coupling constants of N-phenyl-, N-p-fluorophenyl- and N-o-nitrophenylpyrazoles
✍ Mikael Begtrup; Per Vedsø; Pilar Cabildo; Rosa Maria Claramunt; Jose Elguero; Wi 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 264 KB

## Abstract The ^13^C chemical shifts and some ^1^H^13^C coupling constants of twelve __N__‐arylpyrazoles are reported. The assignments were made by using the effects of a fluorine substituent and two‐dimensional techniques.

1H and 13C chemical shift data of two su
1H and 13C chemical shift data of two sulphonaphthoimidazoles
✍ M. Parrilli; A. Pastore; P. A. Temussi 📂 Article 📅 1986 🏛 John Wiley and Sons 🌐 English ⚖ 353 KB

H and 13C chemical shifts are reported for the condensation products of l-amino-2-phenylazonaphthalene-4-sulphonic acid with benzaldehyde and trans-cinnamaldehyde, two model compounds for sweetening agents. Assignments, based on several two-dimensional techniques, confirm the naphthimidazole skeleto

1H and 13C chemical shifts for acridines
1H and 13C chemical shifts for acridines: part XIX. N,N′-diacylproflavine derivatives
✍ K. Shimi; G. Boyer; R. Faure; J.-P. Galy 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 80 KB

The 1 H and 13 C NMR resonances of 15 N,N -diacylproflavines were assigned completely and unequivocally using a concerted application of one-and two-dimensional experiments (DEPT, gs-COSY, gs-HMQC and gs-HMBC).

Substituent effects on 1H and 13C NMR ch
Substituent effects on 1H and 13C NMR chemical shifts in α-monosubstituted ethyl acetates: principal component analysis and 1H chemical shift calculations
✍ Ljubica Tasic; Raymond J. Abraham; Roberto Rittner 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 126 KB

## Abstract A principal component analysis is applied to α‐monosubstituted ethyl acetates (YCH~2~CO~2~Et), where the observed chemical shifts for the α‐carbon atom, the carbonyl carbon, and the α‐hydrogen atoms are correlated with theoretically derived molecular properties, i.e. the partial charges