✦ LIBER ✦

Some calculations of solvent effects on 17O and 19F chemical shifts

✍ Scribed by M. Jallali-Heravi; B. Na Lamphun; G. A. Webb; I. Ando; M. Kondo; S. Watanabe

Publisher: John Wiley and Sons
Year: 1980
Tongue: English
Weight: 522 KB
Volume: 14
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1270140204

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Sum‐over‐states perturbation and finite perturbation calculations, within the ‘Solvaton’ model, are presented for the variation of some ^17^O and ^19^F chemical shifts as a function of the dielectric constant of the medium. In general, the nuclear screening and charge are predicted to increase as the dielectric constant increases. The effects of hydrogen bonding are included by means of minimum energy dimer models in some of the sum‐over‐states calculations.

📜 SIMILAR VOLUMES

Solvent-induced deuterium isotope effect

Solvent-induced deuterium isotope effects on 19F chemical shifts of some substituted fluorobenzenes. Formation of inclusion complexes

✍ Poul E. Hansen; Heather D. Dettman; Brian D. Sykes 📂 Article 📅 1985 🏛 Elsevier Science ⚖ 648 KB

Substituent and solvent effects on the 1

Substituent and solvent effects on the 19F chemical shifts of 3- and 4-XCH2-substituted fluorobenzenes

✍ D. A. R. Happer; B. E. Steenson; R. H. Newman 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 474 KB

Solvent effects on 13C and 17O chemical

Solvent effects on 13C and 17O chemical shifts of polar molecules. Comparison between experiment and theory

✍ Bernard Tiffon; Bernard Ancian 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 250 KB

## Abstract Experimental solvent effects on ^13^C and ^17^O chemical shifts of acetone, and ^13^C chemical shifts of acetonitrile are compared with theoretical calculations by Jallali‐Heravi and Webb (solvaton model). Calculated values are, generally, in agreement with experimental results for atom

17O chemical shifts and deuterium isotop

17O chemical shifts and deuterium isotope effects on 13C chemical shifts of intramolecularly hydrogen-bonded compounds

✍ Lech Kozerski; Robert Kawȩcki; Piotr Krajewski; Brunon Kwiecień; David W. Boykin 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 133 KB 👁 2 views

17O chemical shifts were measured in 40 enamines activated in the b-position by CxO, COO, NO 2 , SO and groups. Data for the oxygen-containing series of o-hydroxyacyl aromatics are also included for com-SO 2 parison. Intramolecular hydrogen bonding in the enamines is discussed in terms of the accept

Solvent effects on the proton internal c

Solvent effects on the proton internal chemical shifts of some meta-substituted nitrobenzenes

✍ William A Tallon; George B Savitsky 📂 Article 📅 1973 🏛 Elsevier Science ⚖ 417 KB

DFT-GIAO calculations of 19F NMR chemica

DFT-GIAO calculations of 19F NMR chemical shifts for perfluoro compounds

✍ Haruhiko Fukaya; Taizo Ono 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 97 KB

The (19)F NMR shieldings for 53 kinds of perfluoro compounds were calculated by the B3LYP-GIAO method using the 6-31G(d), 6-31+G(d), 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p), 6-311++G(d,p), 6-311G(2d,2p), 6-311++G(2d,2p), 6-311++G(2df,2p), 6-311++G(3d,2p), and 6-311++G(3df,2p) basis sets. The diffuse f