The Influence of Small Monovalent Cations on Neighbouring Hydrogen Bonds of Aquo-Protein Complexes

1981 ◽  
Vol 36 (12) ◽  
pp. 1357-1360 ◽  
Author(s):  
Kritsana P. Sagarik ◽  
Bernd M. Rode
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Metal Ion ◽  
Protein Complexes ◽  
Basis Sets ◽  
Monovalent Cations ◽  
Hydrogen Bond Energy ◽  
Acceptor Interaction ◽  
Monovalent Metal ◽  
Donor Acceptor

AbstractThe influence of small monovalent metal ions on hydrogen bonds of aquo-protein complexes is studied on Li+/HCONH2-OH2 as an example. Using results obtained from ab initio calculations with minimal GLO basis sets, the remarkable changes in the hydrogen bond energy and charge distribution, due to metal ion complex formation, are discussed. The metal ion seems to enhance strongly the donor-acceptor interaction of the O ... H-N-C=0 hydrogen-bonded system.

scholarly journals Investigation of the nature of hydrogen bonds in 3,5-dimethylpyrazole

2020 ◽  
Vol 61 (1) ◽  
pp. 9-13
Author(s):  
Tatiana G. Volkova ◽  
◽  
Konstantin A. Chicherin ◽  
Irina O. Talanova ◽  
◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Self Organization ◽  
Supramolecular Systems ◽  
Acceptor Interaction ◽  
Covalent Interaction ◽  
Wide Range ◽  
Main Motive ◽  
Donor Acceptor ◽  
Hydrogen Bound

Compounds containing a pyrazole fragment in their structure are part of many medicines and have a wide range of bioactivity (for example, antimicrobial, anti-tuberculosis, etc.), and are also successfully used for the development of various synthetic anti-tumor agents. Interest in them is also caused by the presence of hydrogen bonds, which are the main motive for self-organization of molecules. A theoretical study of the nature of hydrogen bonds in various hydrogen-bound motifs in 3,5-dimethylpyrazole was performed using the DFT/B3LYP/6-31G(d,p) method. The results obtained indicate the possible existence of dimeric, trimeric, and tetrameric cyclic forms. Geometric and energy parameters of hydrogen bonds N-H...N are determined and the energies of donor-acceptor interaction in possible forms of self-organization of the molecules of the studied compound are calculated. It has been established that the hydrogen bond (H-bond) is the result of the interaction of a hybrid unshielded pair of a nitrogen atom of one molecule and a loosening natural orbital between the nitrogen atoms of one molecule and the hydrogen of another molecule (σ* N-H). The formation of the binding σ-orbital of the H-bond indicates the predominance of covalent interaction in the hydrogen bond. The study and analysis of the results showed that the formation of supramolecular systems of 3,5-dimethylpyrazole most likely structures are trimers and tetramers.

On the Hydrogen Bond Breaking Ability of Fluorocarbons Containing Higher Halogens

1974 ◽  
Vol 52 (21) ◽  
pp. 3612-3622 ◽  
Author(s):  
Thérèse Di Paolo ◽  
C. Sandorfy
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Bond Breaking ◽  
Anesthetic Activity ◽  
Competitive Mechanism ◽  
Infrared Measurements ◽  
Donor Acceptor

Infrared measurements show that fluorocarbons containing higher halogens are able to open O—H---O, N—H---N, S—H---S, N—H---O=C, type hydrogen bonds. This is probably due to a competitive mechanism of association consisting in the formation of donor–acceptor complexes. It is suggested that the breaking or perturbation of hydrogen bonds by this mechanism is of importance for the explanation of the anesthetic activity of these compounds.

Studies on the Nature and Strength of Pt . . .H(-N) Interactions. The Crystal Structures of Chloro[N-(2-aminoethyl)-N-(2-ammonioethyl)ethane-1,2-diamine]platinum(II) Chloride and Dichloro[4,7-diaza-1-azoniacyclononane]platinum(II) Tetrachlor

2000 ◽  
Vol 53 (6) ◽  
pp. 451 ◽  
Author(s):  
Murray S. Davies ◽  
Ronald R. Fenton ◽  
Fazlul Huq ◽  
Edwina C. H. Ling ◽  
Trevor W. Hambley
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Molecular Mechanics ◽  
Metal Ion ◽  
Monoclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Protonated Amine ◽  
Protonated Amines ◽  
Close Contacts

Two complexes, namely, chloro[N-(2-aminoethyl)-N-(2-ammonioethyl)ethane-1,2-diamine]platinum(II) chloride {[PtCl(tren+H)]Cl2} and dichloro[4,7-diaza-1-azoniacyclononane]platinum(II) tetrachloroplatinate(II)–water (1/2) {[PtCl2(tacn+H)]2[PtCl4]·2H2O}, have been prepared and structurally characterized by single-crystal X-ray diffractometry as part of a study of the nature and strength of Pt···H(–N) interactions. Crystals of [PtCl(tren+H)]Cl2 are monoclinic, space group P21/c, a 8.293(2), b 14.396(6), c 11.305(3) Å, β 107.34(2)º, Z 4, and the structure has been refined to a residual of 0.042 based on 1631 reflections. Crystals of [PtCl2(tacn+H)]2[PtCl4]·2H2O are monoclinic, space group P21/a, a 12.834(4), b 8.206(4), c 13.116(8) Å, β 93.01(4)˚, Z 2, and the structure has been refined to a residual of 0.035 based on 1974 reflections. In [PtCl(tren+H)]2+, the protonated amine forms hydrogen bonds with chloride anions and no close contacts with the metal ion. In [PtCl2(tacn+H)]+, a short intramolecular contact is observed between the metal and the protonated amine and the results of molecular mechanics modelling are consistent with there being a Pt···H hydrogen bond. Molecular mechanics modelling of [PtCl(tren+H)]2+ and [PtCl2(dien+H)]+ shows that the protonated amines could readily form close contacts with the metal. It is concluded that there is evidence for the formation of Pt···H(–N) hydrogen bonds but these bonds are very weak, being similar or lower in energy than Cl···H(–NPt) hydrogen bonds.

Estimating the energy of intramolecular hydrogen bonds from1H NMR and QTAIM calculations

2016 ◽  
Vol 14 (47) ◽  
pp. 11199-11211 ◽  
Author(s):  
Andrei V. Afonin ◽  
Alexander V. Vashchenko ◽  
Mark V. Sigalov
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Critical Point ◽  
Intramolecular Hydrogen Bond ◽  
Bond Energy ◽  
Bond Critical Point ◽  
Hydrogen Bond Energy ◽  
H Nmr ◽  
Nmr Data ◽  
Intramolecular Hydrogen

Novel equations have been derived for the assessment of the E intramolecular hydrogen bond energy based on the experimental1H NMR data and the calculated QTAIM topologicalVandρparameters of the hydrogen bond critical point.

Hydrogen bonds and proton transfer in imidazole oligomers and (imidazole)2H(+) system: quantum-chemical calculations

1980 ◽  
Vol 45 (12) ◽  
pp. 3482-3487 ◽  
Author(s):  
Milan Remko
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Quantum Chemical ◽  
Equilibrium Distance ◽  
Hydrogen Bond Energy ◽  
Proton Potential ◽  
Pcilo Method ◽  
System Quantum ◽  
Semi Empirical

The semi-empirical PCILO method has been applied to study of hydrogen bonds and proton transfer in linear n-mers of imidazole (n = 3). The calculated hydrogen bond energy in the dimer is 30.64 kJ mol-1. In imidazole trimer interaction energy of the "second" hydrogen bond increased to 32.02 kJ mol-1. One-minimum functions only have been found by calculations of the proton potential functions in imidazole dimer and trimer for the equilibrium distances RN...N. For somewhat longer distances RN...N = 0.30 nm a second minimum was observed as shoulder. On the contrary, for the (imidazole)2H(+) system the proton potential curve has two minima for the equilibrium distance RN...N = 0.252 nm, the second minimum is more stable by 3.97 kJ mol-1.

scholarly journals Crystal structure of the 1,3,6,8-tetraazatricyclo[4.3.1.13,8]undecane (TATU)–4-nitrophenol (1/2) adduct: the role of anomeric effect in the formation of a second hydrogen-bond interaction

2015 ◽  
Vol 71 (11) ◽  
pp. 1356-1360 ◽  
Author(s):  
Augusto Rivera ◽  
Héctor Jairo Osorio ◽  
Juan Manuel Uribe ◽  
Jaime Ríos-Motta ◽  
Michael Bolte
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Normal Donor ◽  
Anomeric Effect ◽  
Hydrogen Bond Interaction ◽  
Hydrogen Bond Formation ◽  
Dimensional Network ◽  
Crystalline Adduct ◽  
Donor Acceptor

In the title ternary co-crystalline adduct, C7H14N4·2C6H5NO3, molecules are linked by two intermolecular O—H...N hydrogen bonds, forming a tricomponent aggregates in the asymmetric unit. The hydrogen-bond formation to one of the N atoms is enough to induce structural stereoelectronic effects in the normal donor→acceptor direction. In the title adduct, the two independent nitrophenol molecules are essentially planar, with maximum deviations of 0.0157 (13) and 0.0039 (13) Å. The dihedral angles between the planes of the nitro group and the attached benzene rings are 4.04 (17) and 5.79 (17)°. In the crystal, aggregates are connected by C—H...O hydrogen bonds, forming a supramolecular dimer enclosing anR66(32) ring motif. Additional C—H...O intermolecular hydrogen-bonding interactions form a second supramolecular inversion dimer with anR22(10) motif. These units are linkedviaC—H...O and C—H...N hydrogen bonds, forming a three-dimensional network.

scholarly journals Sodium sulfite heptahydrate and its relation to sodium carbonate heptahydrate

2020 ◽  
Vol 76 (5) ◽  
pp. 427-432
Author(s):  
Matthias Weil ◽  
Kurt Mereiter
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Sodium Sulfite ◽  
Monoclinic Crystal ◽  
Organic Sulfur Compounds ◽  
Monoclinic Crystal Structure ◽  
Structural Relationships ◽  
Water Layers ◽  
Donor Acceptor

The monoclinic crystal structure of Na2SO3(H2O)7 is characterized by an alternating stacking of (100) cationic sodium–water layers and anionic sulfite layers along [100]. The cationic layers are made up from two types of [Na(H2O)6] octahedra that form linear 1 ∞[Na(H2O)4/2(H2O)2/1] chains linked by dimeric [Na(H2O)2/2(H2O)4/1]2 units on both sides of the chains. The isolated trigonal–pyramidal sulfite anions are connected to the cationic layers through an intricate network of O—H...O hydrogen bonds, together with a remarkable O—H...S hydrogen bond, with an O...S donor–acceptor distance of 3.2582 (6) Å, which is about 0.05 Å shorter than the average for O—H...S hydrogen bonds in thiosalt hydrates and organic sulfur compounds of the type Y—S—Z (Y/Z = C, N, O or S). Structural relationships between monoclinic Na2SO3(H2O)7 and orthorhombic Na2CO3(H2O)7 are discussed in detail.

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