𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A DFT and AIM analysis of the spin–spin couplings across the hydrogen bond in the 2-fluorobenzamide and related compounds

✍ Scribed by Ibon Alkorta; José Elguero; Hans-Heinrich Limbach; Ilja G. Shenderovich; Tammo Winkler

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
216 KB
Volume
47
Category
Article
ISSN
0749-1581

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

In 1975 a large number of coupling constants were measured in 2‐fluorobenzamide labeled with ^15^N. Some of them were assigned to couplings through intramolecular NH···F hydrogen bonds (HBs). These couplings change dramatically when CDCl~3~ is replaced by DMSO‐d~6~. In this theoretical paper we provide density functional theory (DFT) calculations that justify the existence of a weak HB in the absence of solvent, while solvents that act as HB acceptors break down the intramolecular hydrogen bond (IMHB) of 2‐fluorobenzamide. Atoms in molecules (AIM) analyses and Steiner‐Limbach plots were used to analyze the structure of the compounds. Copyright © 2009 John Wiley & Sons, Ltd.

📜 SIMILAR VOLUMES

GIAO, DFT, AIM and NBO analysis of the N
GIAO, DFT, AIM and NBO analysis of the NH···O intramolecular hydrogen-bond influence on the 1J(N,H) coupling constant in push–pull diaminoenones
✍ Andrei V. Afonin; Igor A. Ushakov; Alexander V. Vashchenko; Evgeniy V. Kondrasho 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 209 KB

## Abstract In the series of diaminoenones, large high‐frequency shifts of the ^1^H NMR of the NH group in the __cis__‐position relative to the carbonyl group suggests strong NH···O intramolecular hydrogen bonding comprising a six‐membered chelate ring. The NH···O hydrogen bond causes an increas

A computational study of 2JHH(gem) indir
A computational study of 2JHH(gem) indirect spin–spin coupling constants in simple hydrides of the second and third periods
✍ Ibon Alkorta; Patricio F. Provasi; Gustavo A. Aucar; José Elguero 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 132 KB

## Abstract Several theoretical methods have been used to compute ^2^__J__~HH~ in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to Cl (28 molecules). Since the calculations also provide ^1^__J__~XH~ spin–spin coupling constants (SSCC), these have also been analyzed. The

Spin Dimer Analysis for Antiferromagneti
Spin Dimer Analysis for Antiferromagnetic Spin Exchange Interactions of Magnetic Solids with Several Unpaired Electrons per Spin Site: Trends in the Spin Exchange Parameters of the Compounds Consisting of MnF5 Chains and CrX2 (X=O, S) Layers
✍ H.-J. Koo; M.-H. Whangbo; S. Coste; S. Jobic 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 182 KB

For magnetic solids with several unpaired spins per spin site, the average spin orbital interaction energies 1 e2 and the average spin orbital interaction energy squares 1( e) 2 2 were de5ned as a qualitative measure for the strengths of their antiferromagnetic spin exchange interactions. The trends

Conformational analysis and diastereotop
Conformational analysis and diastereotopic assignments in the series of selenium-containing heterocycles by means of 77Se-1H spin-spin coupling constants: a combined theoretical and experimental study
✍ Yury Yu. Rusakov; Leonid B. Krivdin; Vladimir A. Potapov; Maxim V. Penzik; Svetl 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 319 KB 👁 1 views

## Abstract A combined theoretical and experimental study on the stereochemical behavior of ^77^Se‐^1^H spin‐spin coupling constants has been performed at the second‐order polarization propagator approach level together with heteronuclear multiple‐bond correlation technique in the series of seleniu