Proton double minimum potentials in symmetric hydrogen bonds

Clements, R.; Dean, R. L.; Singh, T. R.; Wood, John L.

doi:10.1039/c29710001125

Cited by 22 publications

(3 citation statements)

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“…According to the hydrogen bond strength three classes can be distinguished: strong, moderate and weak, with energetic boundaries at about 2 and 15 kcal/mol [41]. Other common type of hydrogen bonding classification is: intramolecular, which is present within a molecule itself and intermolecular, which occurs between two different molecules [42]; symmetric (both donor and acceptor electronegativity are identical) [43] and asymmetric (donor and acceptor electronegativity are distinct from each other) [44]. It has also been postulated, that hydrogen bond can be partially covalent in character [33,45].…”

Section: Introductionmentioning

confidence: 99%

Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies

et al. 2022

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n-Octanol is the object of experimental and theoretical study of spectroscopic signatures and intermolecular interactions. The FTIR measurements were carried out at 293 K for n-octanol and its deuterated form. Special attention was paid to the vibrational features associated with the O-H stretching and the isotope effect. Density Functional Theory (DFT) in its classical formulations was applied to develop static models describing intermolecular hydrogen bond (HB) and isotope effect in the gas phase and using solvent reaction field reproduced by Polarizable Continuum Model (PCM). The Atoms in Molecules (AIM) theory enabled electronic structure and molecular topology study. The Symmetry-Adapted Perturbation Theory (SAPT) was used for energy decomposition in the dimers of n-octanol. Finally, time-evolution methods, namely classical molecular dynamics (MD) and Car-Parrinello Molecular Dynamics (CPMD) were employed to shed light onto dynamical nature of liquid n-octanol with emphasis put on metric and vibrational features. As a reference, CPMD gas phase results were applied. Nuclear quantum effects were included using Path Integral Molecular Dynamics (PIMD) and a posteriori method by solving vibrational Schrödinger equation. The latter applied procedure allowed to study the deuterium isotope effect.

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Section: Introductionmentioning

confidence: 99%

Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies

et al. 2022

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“…HB is a non-covalent interaction, occurring when in the neighborhood of an X–H entity (where X is the donor atom), a second entity of the specific type is present (called the acceptor) [ 14 , 15 ]. Hydrogen bonding is an important and diverse molecular feature—it can be classified according to strength [ 16 , 17 ], symmetry (difference in electronegativity of donor and acceptor atoms, special shape of potential energy well) [ 18 ], acceptor-donor locations (intra- or intermolecular) [ 19 ] or even partially covalent character [ 20 , 21 ]. Hydrogen bonds can influence, e.g., reactivity, macro- and microscopic structure and molecular features, influence coordination in complexes, stabilize structure [ 21 , 22 , 23 , 24 , 25 , 26 , 27 ].…”

Section: Introductionmentioning

confidence: 99%

Comprehensive Empirical Model of Substitution—Influence on Hydrogen Bonding in Aromatic Schiff Bases

Krupka

Pocheć

Panek

et al. 2022

IJMS

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In this work, over 500 structures of tri-ring aromatic Schiff bases with different substitution patterns were investigated to develop a unified description of the substituent effect on the intramolecular hydrogen bridge. Both proximal and distal effects were examined using Density Functional Theory (DFT) in the gas phase and with solvent reaction field (Polarizable Continuum Model (PCM) and water as the solvent). In order to investigate and characterize the non-covalent interactions, a topological analysis was performed using the Quantum Theory of Atoms In Molecules (QTAIM) theory and Non-Covalent Interactions (NCI) index. The obtained results were summarized as the generalized, empirical model of the composite substituent effect, assessed using an additional group of simple ring-based Schiff bases. The composite substituent effect has been divided into separate increments describing the different interactions of the hydrogen bridge and the substituent: the classical substituent effect, involving resonance and induction mediated through the ring, steric increment based on substituent proximity to the bridge elements, and distal increment, derived from substitution on the distal ring.

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“…La spectrométrie vibrationnelle a été utilisée par Wood et coll. (18)(19)(20)(21)(22)(23) qui sont parvenus à mettre en évidence la formation de cations complexes de type où B1 et B2 représentent des amines ter tiaires aliphatiques ou hétérocycliques. Ces auteurs se sont plus particulièrement intéressés à la symétrie de la liaison hydrogène N+ -H ... N ainsi formée.…”

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Étude des solutions de sels de trialcoylammonium par spectrométrie infrarouge, interaction entre cations trialcoylammonium et espèces nucléophiles

1977

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par Ed gar M o r e n o -G o n z a l e z , M ichel M a r r a u d et Jean N e e l . (Laboratoire de chimie physique macromoléculaire, CNRS, ERA n° 23, ENSIC, 1, rue Grandville, 54042 Nancy Cedex.) (.Manuscrit reçu le 23.12.76.) SOMMAIRE L a spectroscopic infrarouge a mis en évidence l'existence en solution des liaisons hydrogène N+ -H . . . X~ et X--Il ... A entre les cations trialcoylammonium et diver ses espèces nucléophiles comme les anions minéraux Xet les composés organiques A de la série des bases de Lewis. L es intensités relatives de ces deux interactions et la cons tante diélectrique du milieu déterminent en partie le degré de dissociation des paires ioniques N+ -H . . . X-. L e caractère acide du cation trialcoylammonium dépend de la force de la base de Lewis. Avec les bases fortes, l'ion am m onium se comporte comme un donneur fort analogue à l'hexafluoroisopropanol. Avec les espèces faiblement ou moyennement nucléophiles, il agit comme un donneur faible analogue au inéthanol.

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Proton double minimum potentials in symmetric hydrogen bonds

Abstract: A series of hydrogen-bonded cations, (BHB) + where B is a heterocyclic base, have been characterised spectroscopically, and show evidence for a double minimum proton potential.

Cited by 22 publications

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Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies

Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies

Comprehensive Empirical Model of Substitution—Influence on Hydrogen Bonding in Aromatic Schiff Bases

Étude des solutions de sels de trialcoylammonium par spectrométrie infrarouge, interaction entre cations trialcoylammonium et espèces nucléophiles

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