✦ LIBER ✦

Prediction of the 13C chemical shifts of polysubstituted benzenes

✍ Scribed by J. Paasivirta; J. Knuutinen; V.I. Dostovalova; A.B. Terentjev; L.A. Fedorov

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 67 KB
Volume: 47
Category: Article
ISSN: 1386-1425
DOI: 10.1016/0584-8539(91)80103-p

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

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

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.

Improved 13C NMR Shift Prediction Progra

Improved 13C NMR Shift Prediction Program for Polysubstituted Benzenes and Sterically Defined Cyclohexane Derivatives

✍ H. Hönig 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 840 KB

By introduction of pair-induced chemical shift correction increments for "C NMR shifts of disubstituted aromatics, the average absolute difference between observed and calculated shifts can be lowered from 3 to less than 0.5 ppm. Thus the erroneous assignment of some polysubstituted aromatics in the

Calculation of 13C NMR chemical shifts f

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

✍ O. Sudmeijer; A. E. Wilson; G. R. Hays 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 271 KB

## 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.

Prediction of ortho(β) 13C chemical shif

Prediction of ortho(β) 13C chemical shifts in conjugated systems

✍ D. J. Craik; B. Ternai 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 515 KB

## Abstract An equation has been developed which relates __ortho__ or C‐β ^13^C substituent chemical shifts (SCS) to the __ortho__ proton–proton coupling constant in the unsubstituted member of a conjugated series. This method is an extension of previous equations which have been used to predict __

Remarks on GIAO-DFT predictions of 13C c

Remarks on GIAO-DFT predictions of 13C chemical shifts

✍ Katarzyna Dybiec; Adam Gryff-Keller 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 94 KB

## Abstract Predicting ^13^C chemical shifts by GIAO‐DFT calculations appears to be more accurate than frequently expected provided that: (a) the comparison between experimental and theoretical data is performed using the linear regression method, (b) a sufficiently high level of theory [e.g. B3LYP