Water dimer isomers: interaction energies and electronic structure

Ghosh, Sourav Ranjan; Debnath, Bhaswati; Jana, Atish Dipankar

doi:10.1007/s00894-019-4274-2

Cited by 16 publications

(8 citation statements)

References 16 publications

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“…For instance, in the 2-D cluster 6a, the water molecules donate only one hydrogen atom, whereas in the 3-D cluster 6d three water molecules donate their two hydrogen atoms, increasing by three the number of total HBs (see Table 1 ). It is worth of mentioning that the additional HBs adopt a linear arrangement, which, as reported by Gosh et al [ 43 ] for the water dimer, represents the most favorable geometry. However, the additionally formed HBs have, on average, longer distances than the ones observed in cyclic systems.…”

Section: Resultsmentioning

confidence: 54%

Exploring the Non-Covalent Bonding in Water Clusters

Seijas

Zambrano

Almeida

et al. 2023

IJMS

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QTAIM and source function analysis were used to explore the non-covalent bonding in twelve different water clusters (H2O)n obtained by considering n = 2–7 and various geometrical arrangements. A total of seventy-seven O−H⋯O hydrogen bonds (HBs) were identified in the systems under consideration, and the examination of the electron density at the bond critical point (BCP) of these HBs revealed the existence of a great diversity of O−H⋯O interactions. Furthermore, the analysis of quantities, such as |V(r)|/G(r) and H(r), allowed a further description of the nature of analogous O−H⋯O interactions within each cluster. In the case of 2-D cyclic clusters, the HBs are nearly equivalent between them. However, significant differences among the O−H⋯O interactions were observed in 3-D clusters. The assessment of the source function (SF) confirmed these findings. Finally, the ability of SF to decompose the electron density (ρ) into atomic contributions allowed the evaluation of the localized or delocalized character of these contributions to ρ at the BCP associated to the different HBs, revealing that weak O−H⋯O interactions have a significant spread of the atomic contributions, whereas strong interactions have more localized atomic contributions. These observations suggest that the nature of the O−H⋯O hydrogen bond in water clusters is determined by the inductive effects originated by the different spatial arrangements of the water molecules in the studied clusters.

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Section: Resultsmentioning

confidence: 54%

Exploring the Non-Covalent Bonding in Water Clusters

Seijas

Zambrano

Almeida

et al. 2023

IJMS

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“…7 help one identify the strength of interaction of the corresponding non-covalently interacting molecules. 125,126 For all the complex molecules, the NCI-RDG analysis reveals three kinds of weak intramolecular interactions. Firstly, a red (rice grain-shaped) isosurface is present in the center of the benzene rings, attributed to steric repulsive interactions and caused by the six carbon atoms of the rings in the Cdots, which corresponds to the spikes at 0.01 and 0.02 a.u.…”

Section: Quantum Theory Of Atoms In Moleculesmentioning

confidence: 99%

Revealing the incorporation of an NH₂group into the edge of carbon dots for H₂O₂sensingviathe C–N⋯H hydrogen bond interaction

Putro

Maddu

Hardhienata

et al. 2023

Phys. Chem. Chem. Phys.

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“…The latter HBEs, as pure interaction energies, equal the lowering in electronic energy of the system (Δ E ) due to the hydrogen bonding interaction. With the framework provided by Emamian et al, hydrogen bonds in water dimers, as prototypical neutral hydrogen bonded complexes, can be categorized as being mostly dominated by electrostatics and LD interactions. , The combination of stereoelectronics and energy decomposition techniques hence provides a well-rounded description, offering both qualitative and quantitative insights into hydrogen bonding.…”

Section: Introductionmentioning

confidence: 99%

Assessing the Experimental Hydrogen Bonding Energy of the Cyclic Water Dimer Transition State with a Cyclooctatetraene-Based Molecular Balance

2022

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We have conducted an experimental and computational study of cyclooctatetraene-1,4/1,6-dimethanol (1,4 and 1,6) as a molecular balance with the goal in mind to determine the otherwise inaccessible hydrogen bonding energy (HBE) of the cyclic water dimer, which constitutes a transition state. The 1,4/1,6 folding equilibrium is governed by an intramolecular hydrogen bond in the folded 1,6-isomer, in which the OH groups adopt a cyclic planar geometry, akin to the structure of the cyclic water dimer transition state. We characterized hydrogen bonding in 1,6 and reference complexes utilizing SAPT2 + (3)δMP2/aug-cc-pVTZ and selected quantum theory of atoms in molecule descriptors at M06-2XD3(0)/ma-def2-TZVPP. Additionally, we computed HBEs at the DLPNO-CCSD(T)/aug-cc-pVQZ level of theory. We find that hydrogen bonding in 1,6 is very similar to the interaction in the C i symmetric cyclic water dimer TS, both in magnitude and character. We experimentally determined the Gibbs free energy of the folding process (ΔG eq ) in a variety of organic solvents via nuclear magnetic resonance spectroscopy measurements at room temperature. By combining experimentally obtained ΔG eq values with corrections derived from accurate computational methods, we provide estimates for the HBE of cyclic water dimers and the cyclic water dimer TS, as the most stable cyclic water dimer.

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Water dimer isomers: interaction energies and electronic structure

Cited by 16 publications

References 16 publications

Exploring the Non-Covalent Bonding in Water Clusters

Exploring the Non-Covalent Bonding in Water Clusters

Revealing the incorporation of an NH₂group into the edge of carbon dots for H₂O₂sensingviathe C–N⋯H hydrogen bond interaction

Assessing the Experimental Hydrogen Bonding Energy of the Cyclic Water Dimer Transition State with a Cyclooctatetraene-Based Molecular Balance

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Water dimer isomers: interaction energies and electronic structure

Cited by 16 publications

References 16 publications

Exploring the Non-Covalent Bonding in Water Clusters

Exploring the Non-Covalent Bonding in Water Clusters

Revealing the incorporation of an NH2group into the edge of carbon dots for H2O2sensingviathe C–N⋯H hydrogen bond interaction

Assessing the Experimental Hydrogen Bonding Energy of the Cyclic Water Dimer Transition State with a Cyclooctatetraene-Based Molecular Balance

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Revealing the incorporation of an NH₂group into the edge of carbon dots for H₂O₂sensingviathe C–N⋯H hydrogen bond interaction