✦ LIBER ✦

Calculation of 13C NMR chemical shifts for aromatic carbons in polyalkylated benzenes

✍ Scribed by O. Sudmeijer; A. E. Wilson; G. R. Hays

Publisher: John Wiley and Sons
Year: 1984
Tongue: English
Weight: 271 KB
Volume: 22
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1270220714

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

^13^C NMR spectra of a large number of polyalkylated benzenes with branched and linear aliphatic chains have been studied. This resulted in the development of a general procedure that can be used for the calculation of the aromatic chemical shifts in any polyalkylated benzene.

📜 SIMILAR VOLUMES

Calculation of 13C Chemical Shifts in RN

Calculation of 13C Chemical Shifts in RNA Nucleosides: Structure-13C Chemical Shift Relationships

✍ Paolo Rossi; Gerard S. Harbison 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 150 KB

Isotropic 13C chemical shifts of the ribose sugar in model RNA nucleosides are calculated using SCF and DFT-GIAO ab initio methods for different combinations of ribose sugar pucker, exocyclic torsion angle, and glycosidic torsion angle. Idealized conformations were obtained using structures that wer

13C NMR Studies: Effect of steric compre

13C NMR Studies: Effect of steric compression on chemical shifts of carbons in diastereoisomers

✍ Mahavir Prashad; M. Seth; A. P. Bhaduri; Avijit Banerji 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 148 KB 👁 1 views

## Abstract ^13^C NMR of diastereoisomeric pairs of 2,3‐diaryl‐2‐methylbutyronitriles revealed a difference in the chemical shift of the carbon atoms between the diastereoisomers and the observed shifts were greatly influenced by the presence of an __ortho__ substituent in the 3‐phenyl ring.

Microcomputer prediction and assessment

Microcomputer prediction and assessment of substituted benzene 13C NMR chemical shifts

✍ Richard Angus Hearmon; Hok-Ming Liu; Simon Laverick; Paul Tayler 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 496 KB 👁 1 views

## Abstract A ^13^C NMR chemical shift prediction and spectral assessment program was written in Turbo Prolog. Based on the large data compendium of Ewing it allows the rapid assessment of the spectral–structural relationship for substituted benzene rings.

Density Functional Calculations of the 1

Density Functional Calculations of the 13C NMR Chemical Shifts in (9,0) Single-Walled Carbon Nanotubes.

✍ Eva Zurek; Jochen Autschbach 📂 Article 📅 2004 🏛 John Wiley and Sons ⚖ 7 KB 👁 2 views

Additivity scheme for 13C NMR chemical s

Additivity scheme for 13C NMR chemical shifts in triangulanes

✍ Kirill A. Lukin; Sergei I. Kozhushkov; Nikolai S. Zefirov 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 236 KB

## Abstract The ^13^C NMR spectra of triangulanes, the unique class of hydrocarbons constructed from spiroannulated cyclopropanes, were analysed, and correlations were revealed between their structures and ^13^C chemical shifts. The procedure for the configurational assignment in triangulanes based

Prediction of the carbon-13 NMR chemical

Prediction of the carbon-13 NMR chemical shifts of polysubstituted benzenes with homogeneous substituents

✍ V. I. Dostovalova; L. A. Fedorov; J. Paasivirta 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 386 KB

## Abstract A new incremental scheme for the calculation of the ^13^C NMR chemical shifts in polysubstituted benzenes with homogeneous substituents was derived and applied to spectral prediction for C~6~X~n~H~6−n~ where XCH~3~, C~2~H~5~, __i__‐C~3~H~7~, CF~3~, F, Cl, Br, COOH. Owing to the use of