Quantum-chemical study of interaction between a hydride ion and a water molecule

1986 ◽  
Vol 27 (2) ◽  
pp. 315-316
Author(s):  
V. I. Baranovskii ◽  
G. B. Perminova ◽  
O. V. Sizova
Keyword(s):  
Water Molecule ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Hydride Ion

The infrared absorption intensities of the water molecule: A quantum chemical study

1986 ◽  
Vol 84 (10) ◽  
pp. 5715-5727 ◽  
Author(s):  
David J. Swanton ◽  
George B. Bacskay ◽  
Noel S. Hush
Keyword(s):  
Water Molecule ◽  
Infrared Absorption ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

C–H/O interactions of nucleic bases with a water molecule: a crystallographic and quantum chemical study

CrystEngComm ◽  
2014 ◽  
Vol 16 (43) ◽  
pp. 10089-10096 ◽  
Author(s):  
D. Ž. Veljković ◽  
V. B. Medaković ◽  
J. M. Andrić ◽  
S. D. Zarić
Keyword(s):  
Molecular Recognition ◽  
Water Molecule ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Dna And Rna ◽  
Nucleic Bases

The C–H/O interactions of nucleic bases are substantially stronger than the C–H/O interactions of benzene and pyridine. These results can be very important for molecular recognition of DNA and RNA.

A quantum-chemical study of the interaction of the water molecule with silver iodide surface clusters

1976 ◽  
Vol 43 (1) ◽  
pp. 45-48 ◽  
Author(s):  
V.B. Volkov ◽  
D.A. Zhogolev ◽  
R.A. Bakhanova ◽  
V.J. Kiselev
Keyword(s):  
Water Molecule ◽  
Quantum Chemical ◽  
Silver Iodide ◽  
Quantum Chemical Study ◽  
Chemical Study

scholarly journals An approach to quantum chemical consideration of "hydride" transfer reaction

2004 ◽  
Vol 69 (6) ◽  
pp. 431-439 ◽  
Author(s):  
Alexei Pankratov ◽  
Boris Drevko
Keyword(s):  
Hydrogen Atom ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Hydrogen Atom Transfer ◽  
Ionization Potentials ◽  
Ion Transfer ◽  
Free Energies ◽  
Hydride Ion ◽  
Hydride Ion Transfer

An approach to the quantum chemical study of "hydride ion" transfer has been proposed, according to which the sequences of changes in ionization potentials, enthalpies and free energies of the affinities to the hydride ion, to the hydrogen atom and to the proton of substrates molecules and their derivatives (cations, radicals, anions), are compared with the experimentally substantiated series of "hydride" mobility. It has been established that the experimental series of "hydride" mobility for six chalcogenopyrans based on "semicyclic" 1,5-diketones is in conformity with the computed ionization potentials of themolecules, and with the affinity of the corresponding radicals to the hydrogen atom involved in the transfer. The direct splitting-out of the hydride ion and the primary deprotonation of the substrates followed by the withdrawal of two electrons was elucidated to be unlikely. Feasible are the mechanisms of "hydride" mobility, the first step of which consists of electron or hydrogen atom transfer from the chalcogenopyrans molecules.

A quantum-chemical study of dehydration of ortho forms of formaldehyde and formic acid

1986 ◽  
Vol 51 (9) ◽  
pp. 1819-1833 ◽  
Author(s):  
Jaroslav Leška ◽  
Eugen Németh ◽  
Dušan Loos
Keyword(s):  
Oxygen Atom ◽  
Water Molecule ◽  
Formic Acid ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Reaction Paths ◽  
Full Optimization ◽  
Acid Catalyzed

Gas-phase dehydration of methanediol (I) and methanetriol (II) has been studied by the MINDO/3 method with full optimization of the reaction paths. The intramolecular dehydration goes via high barriers (I 257.4, II 193.3 kJ mol-1). The acid-catalyzed dehydration involving protonation at oxygen atom of I goes via a considerably lower barrier (63.3 kJ mol-1), whereas protonation at oxygen atom of II results in practically spontaneous dehydration (0.4 kJ mol-1), which is the reason for the formic acid not being hydrated in water. Deprotonation of the protonated formaldehyde (II) and protonated formic acid (IV) is connected with high barriers (429.1 and 523.0 kJ mol-1, resp.). The deprotonation by a water molecule added to III and IV involves substantially lower barriers (53.9 and 96.3 kJ mol-1, resp.).

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