Journal ArticleDOI
The effect of cooperative hydrogen bonding on the OH stretching-band shift for water clusters studied by matrix-isolation infrared spectroscopy and density functional theory.
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TLDR
The classification of hydrogen-bonding patterns considering the cooperativity is proposed as d'a'DAd''a'', where d and a are integers indicating the number of proton donors and acceptors to D (the single prime) and A (the double prime), respectively, and a magnitude given by MOH = -d' + a' + d'' - a'' has been introduced, which is very useful for connecting the hydrogen- bonding patterns to their OH wavenumbersAbstract:
Infrared spectra of the water clusters have been measured in the N2
+ O2 matrix. The aggregation process of water in the matrix has been monitored by annealing the deposited samples up to 40 K and UV irradiation. The monomer, dimer, cyclic trimer and cyclic pentamer are found as water clusters in the matrix. For the hexamer, several structures such as chair, cage, prism, bag 1 and/or book 1 are likely to exist. By UV irradiation, the cyclic pentamer is predominantly formed from the monomer and dimer. On the other hand, by annealing the deposited sample, several hexamers are formed. The theoretical calculation for water clusters has revealed that the formation of one hydrogen bonding in a hydrogen-bonded chain cooperatively enhances or diminishes the strength of another hydrogen bond. Both proton donor (D) and acceptor (A) participating in a hydrogen-bonding pair DA are capable of forming hydrogen bonding with the other water molecules; D can additionally accept two protons and donate one proton, and A can additionally donate two protons and accept one proton. We have proposed the classification of hydrogen-bonding patterns considering the cooperativity, denoting as d′a′DAd″a″, where d and a are integers indicating the number of proton donors and acceptors to D (the single prime) and A (the double prime), respectively. Then, a magnitude given by MOH
=
−d′
+
a′
+
d″
−
a″ has been introduced, which is very useful for connecting the hydrogen-bonding patterns to their OH wavenumbers. As a result, it is revealed that the OH stretching bands of water clusters are characterized by eight indicators (free and MOH
=
−2, −1, 0, 1, 2, 3 and 4). The classification proposed here is applicable to the OH band analysis for the hydrogen-bonded water and alcohols in a condensed phase.read more
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Cooperativity in Noncovalent Interactions.
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Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O
TL;DR: In this paper, the authors proposed a new definition for hydrogen bonding in liquid water and decompose the distribution of frequencies in the OH stretch region in terms of subensembles of HOD molecules with different local hydrogen-bonding environments.
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Vibrational Spectroscopy and Dynamics of Water
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TL;DR: An overview of recent static and time-resolved vibrational spectroscopic studies of liquid water from ambient conditions to the supercooled state, as well as of crystalline and amorphous ice forms, reveals a coherent picture of water dynamics and energetics.
References
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Journal ArticleDOI
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
Journal ArticleDOI
Ion-solvent interaction. Structural aspects of ion-solvent interaction in aqueous solutions: a suggested picture of water structure
Henry S. Frank,Wen-Yang Wen +1 more
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A Relation Between Internuclear Distances and Bond Force Constants
TL;DR: The relation between the bond force constant, k0, and the internuclear distance, re, is quite accurately given by the expression k0(re-dij)^3 = 1.86×10^5, where dij is a constant depending only on the rows in the periodic table in which the two elements comprising the molecule are located.
Journal ArticleDOI
Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra
TL;DR: In this article, the optimal structures and harmonic vibrational frequencies of cyclic water clusters, (H2O)n, have been determined at the Hartree-Fock and second order perturbation theory (for n=2-4) levels of theory with an augmented correlation consistent double zeta basis set.
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