Quantum chemical investigation of the structure of a water dimer coordinated with the M/sup n+/-OH/sub 2/. OH/sub 2/ cation (M/sup n+/ = Na/sup +/, Mg/sup 2 +/, Be/sup 2 +/, Al/sup 3 +/)
Journal Article
·
· J. Struct. Chem. (Engl. Transl.); (United States)
OSTI ID:6281615
Our aim was to obtain structural characteristics of the M/sup n+/-OH/sub 2/...OH/sub 2/ system in the course of optimization of a wide set of geometrical parameters. As a limit to variation in the parameters, we used the assumption that the M, O/sub 1/, O/sub 2/, H/sub 1/, H/sub 2/ atoms lie in the same plane and the O/sub 1/O/sub 2/H/sub 3/ and O/sub 1/O/sub 2/H/sub 4/ angles are the same. We examined the cations: M/sup n+/ = Na/sup +/, Mg/sup 2 +/, Be/sup 2 +/, Al/sup 3 +/ that give aqueous solutions characterized by different acid-base properties.
- Research Organization:
- A.A. Zhdanov Leningrad State Univ. (USSR)
- OSTI ID:
- 6281615
- Journal Information:
- J. Struct. Chem. (Engl. Transl.); (United States), Vol. 29:1; Other Information: Translated from Zhurnal Strukt. Khimi.; 29: No. 1, 168-170(Jan-Feb 1988)
- Country of Publication:
- United States
- Language:
- English
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OSTI ID:6281615
Retention of structural cores in the synthesis of high-nuclearity polyoxoalkoxomolybdate clusters encapsulating [Na(H{sub 2}O){sub 3}]{sup +} and [MoO{sub 3}] moieties. Hydrothermal syntheses and structures of (NH{sub 4}){sub 7}[NaH{sub 12}Mo{sub 16}O{sub 52}]{center_dot}4H{sub 2}O and (Me{sub 3}NH){sub 4}K{sub 2}[H{sub 14}Mo{sub 16}O{sub 52}]{center_dot}8H{sub 2}O and their structural relationships to the class of superclusters [XH{sub n}Mo{sub 42}O{sub 109}((OCH{sub 2}){sub 3}CR){sub 7}]{sup m{minus}} (X = Na(H{sub 2}O){sub 3}{sup +}: n=13, m=9; n=15, m=7. X = MoO{sub 3}: n = 14, m=9; n=13, m=10)
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OSTI ID:6281615
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OSTI ID:6281615
Related Subjects
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALUMINIUM COMPOUNDS
MOLECULAR MODELS
BERYLLIUM COMPOUNDS
HYDRATES
MAGNESIUM COMPOUNDS
SODIUM COMPOUNDS
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
DIMERS
MOLECULAR ORBITAL METHOD
SELF-CONSISTENT FIELD
SLATER METHOD
VALENCE
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
DIMENSIONS
ENERGY
LENGTH
MATHEMATICAL MODELS
400201* - Chemical & Physicochemical Properties
657002 - Theoretical & Mathematical Physics- Classical & Quantum Mechanics
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALUMINIUM COMPOUNDS
MOLECULAR MODELS
BERYLLIUM COMPOUNDS
HYDRATES
MAGNESIUM COMPOUNDS
SODIUM COMPOUNDS
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
DIMERS
MOLECULAR ORBITAL METHOD
SELF-CONSISTENT FIELD
SLATER METHOD
VALENCE
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
DIMENSIONS
ENERGY
LENGTH
MATHEMATICAL MODELS
400201* - Chemical & Physicochemical Properties
657002 - Theoretical & Mathematical Physics- Classical & Quantum Mechanics