✦ LIBER ✦

A theoretical structural analysis of the factors that affect 1JNH, 1hJNH and 2hJNN in N–H···N hydrogen-bonded complexes

✍ Scribed by Ibon Alkorta; Fernando Blanco; José Elguero

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 213 KB
Volume: 47
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.2382

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Calculations of ^1^ J~NH~, ^1h^ J~NH~ and ^2h^ J~NN~ spin–spin coupling constants of 27 complexes presenting N–H·N hydrogen bonds have allowed to analyze these through hydrogen‐bond coupling as a function of the hybridization of both nitrogen atoms and the charge (+1, 0, − 1) of the complex. The main conclusions are that the hybridization of N atom of the hydrogen bond donor is much more important than that of the hydrogen bond acceptor. Positive and negative charges (cationic and anionic complexes) exert opposite effects while the effect of the transition states ‘proton‐in‐the‐middle’ is considerable. Copyright © 2008 John Wiley & Sons, Ltd.

📜 SIMILAR VOLUMES

Theoretical study of bifurcated hydrogen

Theoretical study of bifurcated hydrogen bonding effects on the 1J(N,H), 1hJ(N,H), 2hJ(N,N) couplings and 1H, 15N shieldings in model pyrroles

✍ Andrei V. Afonin; Alexander V. Vashchenko 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 196 KB

## Abstract According to the density functional theory calculations, the X···H···N (XN, O) intramolecular bifurcated (three‐centered) hydrogen bond with one hydrogen donor and two hydrogen acceptors causes a significant decrease of the ^1h^__J__(N,H) and ^2h^__J__(N,N) coupling constants across th

C–H···O and C–H···N Hydrogen Bond Networ

C–H···O and C–H···N Hydrogen Bond Networks in the Crystal Structures of Some 1,2-Dihydro-N-aryl-4,6-dimethylpyrimidin-2-ones

✍ Meiyappan Muthuraman; Yvette Le Fur; Muriel Bagieu-Beucher; René Masse; Jean-Fra 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 213 KB

A set of three aryl dimethyl pyrimidinones have been studied and their crystal structures described in terms of networks of C+H'''O and C+H'''N hydrogen bonds. Two of the three molecules in this study di4er in the replacement of a chloro group by a methyl group and obey the chloro+methyl exchange ru

1H/15N NMR chemical shielding, dipolar 1

1H/15N NMR chemical shielding, dipolar 15N,2H coupling and hydrogen bond geometry correlations in a novel series of hydrogen-bonded acid–base complexes of collidine with carboxylic acids

✍ Phillipe Lorente; Ilja G. Shenderovich; Nikolai S. Golubev; Gleb S. Denisov; Ger 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 394 KB

A novel series of hydrogen-bonded solid 1 : 1 acid-base complexes of 15 N-labeled 2,4,6-trimethylpyridine (collidine) with carboxylic acids and their hydrogen bond deuterated analogs were synthesized and studied by 1 H magic angle spinning (MAS) and 15 N cross-polarization NMR with and without MAS.

Study of conformations and hydrogen bond

Study of conformations and hydrogen bonds in the configurational isomers of pyrrole-2-carbaldehyde oxime by 1H, 13C and 15N NMR spectroscopy combined with MP2 and DFT calculations and NBO analysis

✍ Andrei V. Afonin; Igor A. Ushakov; Dmitry V. Pavlov; Andrei V. Ivanov; Al'bina I 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 173 KB 👁 1 views

## Abstract The ^1^H, ^13^C and ^15^N NMR studies have shown that the __E__ and __Z__ isomers of pyrrole‐2‐carbaldehyde oxime adopt preferable conformation with the __syn__ orientation of the oxime group with respect to the pyrrole ring. The __syn__ conformation of __E__ and __Z__ isomers of pyrrol

Comparative analysis of hydrogen bonding

Comparative analysis of hydrogen bonding with participation of the nitrogen, oxygen and sulfur atoms in the 2(2′-heteroaryl)pyrroles and their trifluoroacetyl derivatives based on the 1H, 13C, 15N spectroscopy and DFT calculations

✍ Andrei V. Afonin; Alexander V. Vashchenko; Igor A. Ushakov; Nadezhda V. Zorina; 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 153 KB 👁 1 views

## Abstract The NHċbondX (X = N,O,S) intramolecular hydrogen bond in the series of 2(2′‐heteroaryl)pyrroles and their trifluoroacetyl derivatives is examined by the ^1^H, ^13^C, ^15^N spectroscopy and density functional theory (DFT) calculations. The influence of the hydrogen bond on coupling and

Inorganic-Organic Hybrid Materials: Synt

Inorganic-Organic Hybrid Materials: Synthesis and Structure of a Reduced Ferrous Molybdophosphate, [(C12H8N2)3FeII]2[Fe11MOV12(H2PO4)6(PO4)2(OH)6O24], in the Presence of Fe(II)(1,10-Phenanthroline)3 Complex

✍ Yun-Shan Zhou; Li-Juan Zhang; Xiao-Zeng You; Srinivasan Natarajan 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 430 KB

The structure of 1 is built up from FeMo 12 (H 2 PO 4 ) 6 (PO 4 ) 2 (OH) 6 O 4؊ 24 cluster anions connected to each other via hydrogen bonds. The arrangement of clusters is such that each cluster is surrounded by six equivalent anions resulting in three-dimensional cavities. The charge balancing cat