𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Some INDO calculations of fluorine-nitrogen spin–spin coupling constants

✍ Scribed by Tun Khin; S. Duangthai; G. A. Webb

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
351 KB
Volume
13
Category
Article
ISSN
0749-1581

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

INDO parameterized calculations of ^n^J(^19^F^15^N) are reported where n=1, 2, 3, 4 and 5. The calculations are performed within the sum‐over‐states perturbation and self‐consistent perturbation frameworks. In general, satisfactory agreement between both sets of calculated results and the available experimental data is obtained. All of the ^1^ J(^19^F^15^N) and ^4^J(^19^F^15^N) couplings can be of either sign. Most of the couplings considered are dominated by the contact contribution but the non‐contact interactions can be very important in certain cases.

📜 SIMILAR VOLUMES

INDO calculations of the solvent depende
INDO calculations of the solvent dependence of some spin–spin couplings of fluorocarbons
✍ S. N. Shargi; G. A. Webb 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 238 KB

## Abstract The results of some SCPT and SOS calculations of ^1^__J__(CH), ^1^__J__(FC), ^2^__J__(FH), ^3^__J__(FH), ^3^__J__(FF) and ^1^__J__(CC) in a variety of solvents are reported. The calculations employ the solvaton model and INDO parameters. In almost all cases the coupling is predicted to

Nonempirical calculations of NMR indirec
Nonempirical calculations of NMR indirect spin–spin coupling constants. Part 15: pyrrolylpyridines
✍ Yury Yu. Rusakov; Leonid B. Krivdin; Elena Yu. Schmidt; Albina I. Mikhaleva; Bor 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 249 KB

## Abstract Conformational study of 2‐(2‐pyrrolyl)pyridine and 2,6‐di(2‐pyrrolyl)pyridine was performed on the basis of the experimental measurements and high‐level __ab initio__ calculations of the one‐bond ^13^C–^13^C, ^13^C–^1^H and ^15^N–^1^H spin–spin coupling constants showing marked stereoch

A note on the calculations of spin–spin
A note on the calculations of spin–spin coupling constants involving carbon
✍ Tun Khin; G. A. Webb 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 285 KB

## Abstract Sum‐over‐states perturbation and self‐consistent perturbation calculations of ^__n__^__J__(CC) using standard INDO parameters are discussed. Calculated values of ^1^__J__(OC) for acetone are reported. In general it seems that the sum‐over‐states calculations are the more reliable. The i

Theoretical nuclear spin–spin coupling c
Theoretical nuclear spin–spin coupling constants using atom–atom polarizabilities. 13CH and HH′ coupling constants of some [2.2.1] bicyclic compounds using the INDO approximation
✍ Heikki Joela 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 288 KB

## Abstract Theoretical nuclear spin–spin coupling constants are calculated using mutual and self atom–atom polarizabilities according to a theory where no semi‐empirical parameters are used, except Slater exponents which can be obtained from other sources. As an application, the ^13^CH and HH′ c