Resonance assisted hydrogen bonds in open-chain and cyclic structures of malonaldehyde enol: A theoretical study

Cristina Trujillo Del Valle; G. Sánchez-Sanz; I. Alkorta; J. Elguero; O. Mó; M. Yáñez

doi:10.1016/j.molstruc.2013.04.069

Resonance assisted hydrogen bonds in open-chain and cyclic structures of malonaldehyde enol: A theoretical study

Cristina Trujillo Del Valle, G. Sánchez-Sanz, I. Alkorta, J. Elguero, O. Mó, M. Yáñez

Research output: Contribution to journal › Article › peer-review

Abstract

In 1989 Gilli, Bellucci, Ferretti and Bertolasi introduced the notion of Resonance Assisted Hydrogen Bonding (RAHB) one of the most fruitful concepts in structural chemistry. After reviewing our previous contributions to this topic, the present work analyzes theoretically this concept especially in non-cyclic structures. Geometries, electron densities and Laplacian at the bond critical points, cooperativity through many body interaction energies, deformation energies as well as NMR properties (chemical shifts and ^2hJOO coupling constants) are used for the discussion.

Original language	English
Pages (from-to)	138-151
Number of pages	14
Journal	Journal of Molecular Structure
Volume	1048
Early online date	15 May 2013
DOIs	https://doi.org/10.1016/j.molstruc.2013.04.069
Publication status	Published - 24 Sept 2013

Keywords

RAHB
malonaldehyde
catemers
AIM
NMR

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10.1016/j.molstruc.2013.04.069

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title = "Resonance assisted hydrogen bonds in open-chain and cyclic structures of malonaldehyde enol: A theoretical study",

abstract = "In 1989 Gilli, Bellucci, Ferretti and Bertolasi introduced the notion of Resonance Assisted Hydrogen Bonding (RAHB) one of the most fruitful concepts in structural chemistry. After reviewing our previous contributions to this topic, the present work analyzes theoretically this concept especially in non-cyclic structures. Geometries, electron densities and Laplacian at the bond critical points, cooperativity through many body interaction energies, deformation energies as well as NMR properties (chemical shifts and 2hJOO coupling constants) are used for the discussion.",

keywords = "RAHB, malonaldehyde, catemers, AIM, NMR",

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T2 - A theoretical study

AU - Trujillo Del Valle, Cristina

AU - Sánchez-Sanz, G.

AU - Alkorta, I.

AU - Elguero, J.

AU - Mó, O.

AU - Yáñez, M.

PY - 2013/9/24

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N2 - In 1989 Gilli, Bellucci, Ferretti and Bertolasi introduced the notion of Resonance Assisted Hydrogen Bonding (RAHB) one of the most fruitful concepts in structural chemistry. After reviewing our previous contributions to this topic, the present work analyzes theoretically this concept especially in non-cyclic structures. Geometries, electron densities and Laplacian at the bond critical points, cooperativity through many body interaction energies, deformation energies as well as NMR properties (chemical shifts and 2hJOO coupling constants) are used for the discussion.

AB - In 1989 Gilli, Bellucci, Ferretti and Bertolasi introduced the notion of Resonance Assisted Hydrogen Bonding (RAHB) one of the most fruitful concepts in structural chemistry. After reviewing our previous contributions to this topic, the present work analyzes theoretically this concept especially in non-cyclic structures. Geometries, electron densities and Laplacian at the bond critical points, cooperativity through many body interaction energies, deformation energies as well as NMR properties (chemical shifts and 2hJOO coupling constants) are used for the discussion.

KW - RAHB

KW - malonaldehyde

KW - catemers

KW - AIM

KW - NMR

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SP - 138

EP - 151

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

Resonance assisted hydrogen bonds in open-chain and cyclic structures of malonaldehyde enol: A theoretical study

Abstract

Keywords

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