Assessment of Hydrogen Bond Strengths and Cooperativity in Self- and Cross-Associating Cyclic (HF)m(H2O)n, (m + n) = 2 to 8 Clusters

2022 ◽  
Author(s):  
Deepak Patkar ◽  
Mini Bharati Ahirwar ◽  
Satya Praksh Shrivastava ◽  
Milind M. Deshmukh
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Hydrogen Fluoride ◽  
Bond Strengths

In this work, we investigate the strength of various self- and cross-associating hydrogen bonds (HBs) in mixed hydrogen fluoride-water cyclic (HF)m(H2O)n, (m + n = 2 to 8) clusters, employing...

scholarly journals Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24

2016 ◽  
Vol 18 (29) ◽  
pp. 19746-19756 ◽  
Author(s):  
Suehiro Iwata ◽  
Dai Akase ◽  
Misako Aida ◽  
Sotiris S. Xantheas
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Nearest Neighbor ◽  
Water Clusters ◽  
Hydrogen Donor ◽  
Donor And Acceptor ◽  
Bond Strengths

Comparison of the sum of the characteristic factors for some of the typical hydrogen donor and acceptor pairs with the CT term/kJ mol−1 (the upper value) and the O⋯O distance/in cubic (H2O)8.

STRUCTURAL IMPLICATIONS OF O—H⋯O HYDROGEN BONDS IN INORGANIC CRYSTALS

2009 ◽  
Vol 23 (31n32) ◽  
pp. 3951-3958 ◽  
Author(s):  
FANGFANG ZHANG ◽  
DONGFENG XUE
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Spatial Frequency ◽  
Frequency Distribution ◽  
Structural Characteristics ◽  
Scatter Plot ◽  
Inorganic Crystal ◽  
Inorganic Crystals ◽  
Bond Strengths ◽  
Crystal Design

Structural characteristics of O — H ⋯ O hydrogen bonds in inorganic crystals were comprehensively investigated on the basis of a database study. It is shown that the multi-furcated hydrogen bonds are very common, therefore, the structures of hydrogen bonds in inorganic crystals are extremely flexible. The direction and distance preferences of hydrogen bonds were systematically analyzed through frequency distribution histograms and normalized spatial frequency distribution scatter plot. In addition, new bond valence parameters were proposed for O — H ⋯ O bonds in inorganic crystals fully taking into account the multi-furcated hydrogen bonds, which can be used to properly evaluate hydrogen bond strengths in inorganic crystals. The current work sheds some light on the usage of hydrogen bonds in inorganic crystal design.

Unusual hydrogen bonding inL-cysteine hydrogen fluoride

2015 ◽  
Vol 71 (8) ◽  
pp. 733-741
Author(s):  
V. S. Minkov ◽  
V. V. Ghazaryan ◽  
E. V. Boldyreva ◽  
A. M. Petrosyan
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Hydrogen Fluoride ◽  
Fluoride Ion ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
X Ray ◽  
Short Hydrogen Bond ◽  
Doubly Charged

L-Cysteine hydrogen fluoride, or bis(L-cysteinium) difluoride–L-cysteine–hydrogen fluoride (1/1/1), 2C3H8NO2S+·2F−·C3H7NO2S·HF or L-Cys+(L-Cys...L-Cys+)F−(F−...H—F), provides the first example of a structure with cations of the `triglycine sulfate' type,i.e.A+(A...A+) (whereAandA+are the zwitterionic and cationic states of an amino acid, respectively), without a doubly charged counter-ion. The salt crystallizes in the monoclinic system with the space groupP21. The dimeric (L-Cys...L-Cys+) cation and the dimeric (F−...H—F) anion are formedviastrong O—H...O or F—H...F hydrogen bonds, respectively, with very short O...O [2.4438 (19) Å] and F...F distances [2.2676 (17) Å]. The F...F distance is significantly shorter than in solid hydrogen fluoride. Additionally, there is another very short hydrogen bond, of O—H...F type, formed by a L-cysteinium cation and a fluoride ion. The corresponding O...F distance of 2.3412 (19) Å seems to be the shortest among O—H...F and F—H...O hydrogen bonds known to date. The single-crystal X-ray diffraction study was complemented by IR spectroscopy. Of special interest was the spectral region of vibrations related to the above-mentioned hydrogen bonds.

scholarly journals DNA/TNA Mesoscopic Modeling of Melting Temperatures Suggest Weaker Hydrogen Bonding of CG than in DNA/RNA

2020 ◽  
Author(s):  
Maria Izabel Muniz ◽  
Hershel Lackey ◽  
Jennifer Heemstra ◽  
Gerald Weber
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Thermodynamic Properties ◽  
Stacking Interactions ◽  
Base Pairs ◽  
Melting Temperatures ◽  
Mesoscopic Modeling ◽  
Bond Strengths ◽  
Purine Pyrimidine

TNA/DNA hybrids share several similarities to RNA/DNA, such as the tendency to form A-type helices and a strong dependency of their thermodynamic properties on purine/pyrimidine ratio. However, unlike RNA/DNA, not much is known about the base-pair properties of TNA. Here, we use a mesoscopic analysis of measured melting temperatures to obtain an estimate of hydrogen bonds and stacking interactions. Our results reveal that the AT base pairs in TNA/DNA have nearly identical hydrogen bond strengths than their counterparts in RNA/DNA, but surprisingly CG turned out to be much weaker despite similar stability.

scholarly journals Structure and thermal properties

1939 ◽  
Vol 173 (955) ◽  
pp. 427-427 ◽  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Thermal Properties ◽  
Hydrogen Bonds ◽  
Isotope Effect ◽  
Hydrogen Fluoride ◽  
Potassium Phosphate ◽  
Short Hydrogen Bond ◽  
Potassium Hydrogen ◽  
Short Hydrogen Bonds

The effect on the lattice spacings of substituting deuterium for hydrogen has been investigated for pentaerythritol, CuS0 4 5H 2 0, SrCl 2 6H 2 0, furmaric acid, KH 2 P0 4 , NaHS0 4 , urea, and KHF 2 . The main conclusion is that when the crystal structure contains hydroxyl bonds the isotope effect is small, and when it contains hydrogen bonds there is a marked expansion, which disturbs the lattice sufficiently to lead to the separation of potassium phosphate in a new crystal structure. The effect for potassium hydrogen fluoride does not suggest a short hydrogen bond in this compound. Short hydrogen bonds seem to require special resonance forces for their explanation.

Understanding the influence of low-frequency vibrations on the hydrogen bonds of acetic acid and acetamide dimers

2017 ◽  
Vol 19 (36) ◽  
pp. 24866-24878 ◽  
Author(s):  
Christopher Copeland ◽  
Omkaran Menon ◽  
D. Majumdar ◽  
Szczepan Roszak ◽  
Jerzy Leszczynski
Keyword(s):  
Hydrogen Bond ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
High Frequency ◽  
Low Frequency ◽  
Weakly Interacting ◽  
Bond Strengths ◽  
High Frequency Modes

Low-frequency vibrations coupled to high-frequency modes are known to influence the hydrogen bond strengths in a weakly interacting dimer.

Intermolecular N-H...O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers

1998 ◽  
Vol 54 (1) ◽  
pp. 50-65 ◽  
Author(s):  
V. Bertolasi ◽  
P. Gilli ◽  
V. Ferretti ◽  
G. Gilli
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Crystal Engineering ◽  
Self Assembly ◽  
Crystal Packing ◽  
Average Distance ◽  
Conjugated Systems ◽  
Structural Database ◽  
Bond Strengths ◽  
Chemical Groups

The crystal structures of 15 compounds containing the 2-en-3-amino-1-one heterodienic system and forming intermolecular N—H...O hydrogen bonds assisted by resonance (RAHB) are reported: (1) 3-phenylamino-2-cyclohexen-1-one; (2) 3-(4-methoxyphenylamino)-2-cyclohexen-1-one; (3) 3-(4-chlorophenylamino)-2-cyclohexen-1-one; (4) 3-(4-methoxyphenylamino)-2-methyl-2-cyclohexen-1-one; (5) 3-(4-methoxyphenylamino)-5-methyl-2-cyclohexen-1-one; (6) 3-isopropylamino-5,5-dimethyl-2-cyclohexen-1-one; (7) 3-phenylamino-5,5-dimethyl-2-cyclohexen-1-one; (8) 3-(3-methoxyphenylamino)-5,5-dimethyl-2-cyclohexen-1-one; (9) N,N-3-aza-pentane-1,5-bis[1-(3-oxo-5,5-dimethyl-1-cyclohexenyl)]; (10) 3-phenylamino-6,6-dimethyl-2-cyclohexen-1-one; (11) 3-(2-methoxyphenylamino)-6,6-dimethyl-2-cyclohexen-1-one; (12) 3-(3-chlorophenylamino)-6,6-dimethyl-2-cyclohexen-1-one; (13) 3-(4-chlorophenylamino)-6,6-dimethyl-2-cyclohexen-1-one; (14) 1-(4-chlorophenyl)-4-(4-chlorophenylamino)-6-methyl-2-pyridone; (15) 3-(4-chlorophenylamino)-5-phenyl-2-cyclopenten-1,4-dione. All compounds form intermolecular N—H...O=C hydrogen bonds assisted by resonance connecting the heteroconjugated enaminonic groups in infinite chains. Chain morphologies are analyzed to find out crystal engineering rules able to predict and interpret the crystal packing. Simple secondary enaminones [i.e. (1)–(13) together with a number of structures retrieved from the Cambridge Structural Database] are found to form hydrogen bonds having π-delocalizations, as characterized by a C=O bond-length average of 1.239 ± 0.004 Å, and hydrogen-bond strengths, represented by the N...O average distance of 2.86 ± 0.05 Å, very similar to those previously found for amides. Enaminones, however, can be easily substituted by chemical groups able to influence both π-conjugations and N...O hydrogen-bond distances. Some substituted enaminones, retrieved from the literature, display, in fact, N...O hydrogen-bond distances as short as 2.627 Å and large π-delocalizations with C=O double-bond distances as long as 1.285 Å. These effects appear to be associated with (a) the presence of further π-conjugated systems involving the C=O and NH groups of the enaminone moiety or (b) the transformation of the enaminone carbonyl group in an amidic function.

The influence of pressure on the infrared spectra of hydrogen-bonded solids. VI. Ammonium salts

1978 ◽  
Vol 31 (1) ◽  
pp. 11 ◽  
Author(s):  
SD Hamann
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Infrared Spectra ◽  
Ammonium Salts ◽  
Bond Strengths ◽  
As If ◽  
Lower Frequencies ◽  
Hydrogen Bonded

The infrared spectra of 33 polycrystalline ammonium salts have been measured at 25°C, at pressures up to 45 kbar. The N-H stretching and bending bands of the hydrogen-bonded NH4+ ions of most of the salts shift anomalously to higher and to lower frequencies, respectively, as the pressure is raised. In this sense, the salts behave as if they had very strong hydrogen bonds, instead of quite weak ones. ��� A fairly good correlation exists between the N-H stretching frequencies of salts with N+-H...O bonds and their hydrogen bond strengths as measured by the minimum N+...O distances in their crystals.

scholarly journals DNA/TNA Mesoscopic Modeling of Melting Temperatures Suggest Weaker Hydrogen Bonding of CG than in DNA/RNA

2020 ◽  
Author(s):  
Maria Izabel Muniz ◽  
Hershel Lackey ◽  
Jennifer Heemstra ◽  
Gerald Weber
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Thermodynamic Properties ◽  
Stacking Interactions ◽  
Base Pairs ◽  
Melting Temperatures ◽  
Mesoscopic Modeling ◽  
Bond Strengths ◽  
Purine Pyrimidine

TNA/DNA hybrids share several similarities to RNA/DNA, such as the tendency to form A-type helices and a strong dependency of their thermodynamic properties on purine/pyrimidine ratio. However, unlike RNA/DNA, not much is known about the base-pair properties of TNA. Here, we use a mesoscopic analysis of measured melting temperatures to obtain an estimate of hydrogen bonds and stacking interactions. Our results reveal that the AT base pairs in TNA/DNA have nearly identical hydrogen bond strengths than their counterparts in RNA/DNA, but surprisingly CG turned out to be much weaker despite similar stability.

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