𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Indirect nuclear 57Fe13C and 57Fe1H spin–spin coupling in ferrocenes and cyclopentadienyliron complexes: measurements and DFT calculations

✍ Scribed by Bernd Wrackmeyer; Oleg L. Tok; Avthandil A. Koridze

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
199 KB
Volume
42
Category
Article
ISSN
0749-1581

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Several ^57^Fe‐labeled ferrocene derivatives and other cyclopentadienyliron complexes were studied by ^57^Fe and ^13^C NMR with respect to isotope‐induced chemical shifts ^1^Δ^12/13^C(^57^Fe) and the magnitude and sign of coupling constants ^1^J(^57^Fe,^13^C) and ^2^J(^57^Fe,^1^H). The geometries of the complexes were optimized by DFT methods [B3LYP/6–311+G(d,p)] and chemical shifts (GIAO) and coupling constants were calculated at the same level of theory. The trends in calculated ^57^Fe nuclear shielding agree well with the experimental data and, in the case of coupling constants ^1^J(^57^Fe,^13^C) and ^2^J(^57^Fe,^1^H), both sign and magnitude are correctly reproduced. Copyright © 2004 John Wiley & Sons, Ltd.

📜 SIMILAR VOLUMES

13C1H spin–spin couplings in cyclic α,β-
13C1H spin–spin couplings in cyclic α,β-unsaturated enones and their protonated derivatives. Measurements and quantum chemical calculations
✍ J. Schreurs; C. A. H. Van Noorden-Mudde; L. J. M. van de Ven; J. W. de Haan 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 487 KB

## Abstract Direct and long‐range ^13^C^1^H coupling constants are presented for the enone moieties of cyclopent‐2‐enone, cyclohex‐2‐enone and their protonated derivatives. A correlation is given between the experimental values and the results of quantum chemical calculations (CNDO/2, INDO). The e

1-Cyclohepta-2,4,6-trienyl-selanes—a 77S
1-Cyclohepta-2,4,6-trienyl-selanes—a 77Se NMR study: Indirect nuclear 77Se13C spin–spin coupling constants and application of density functional theory (DFT) calculations
✍ Bernd Wrackmeyer; Zureima García Hernández; Max Herberhold 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 229 KB

## Abstract 1‐Cyclohepta‐2,4,6‐trienyl‐selanes Se(C~7~H~7~)~2~ (2c), RSeC~7~H~7~ with R = Bu, ^t^Bu, Ph, 4‐FC~6~H~4~ (12a,b,c,d) were prepared by the reaction of the corresponding silanes, Si(SeMe~3~)~2~ and RSeSiMe~3~, respectively, with tropylium bromide C~7~H~7~Br. In spite of the low stabi

Indirect nuclear spin–spin coupling cons
Indirect nuclear spin–spin coupling constants in 1,2-diboretane-3-ylidene, a homoaromatic system with π and σ 3c/2e bonds. Comparison of experimental data with calculations using density functional theory (DFT)
✍ Bernd Wrackmeyer; Armin Berndt 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 182 KB 👁 1 views

## Abstract The non‐classical 1,2‐diboretane‐3‐ylidene **1a** was studied by ^13^C and ^29^Si NMR spectroscopy in order to obtain coupling constants ^1^__J__(^13^C,^11^B) and ^1^__J__(^29^Si,^13^C). The magnitudes of ^1^__J__(^13^C,^11^B) were deduced from linewidth measurements in low‐temperature