Structures and formation mechanisms of aquo/hydroxo oligomeric beryllium in aqueous solution: a density functional theory study
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2779-x |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2779-x | ||
| 245 | 0 | 0 | |a Structures and formation mechanisms of aquo/hydroxo oligomeric beryllium in aqueous solution: a density functional theory study |h [Elektronische Daten] |c [Xiaoyan Jin, Rongbao Liao, Hai Wu, Zhengjie Huang, Hong Zhang] |
| 520 | 3 | |a The structures and formation mechanisms of a wide variety of aquo/hydroxo oligomeric beryllium clusters were investigated using density functional theory. The structural parameters of beryllium clusters were found to vary regularly with the stepwise substitution of bound water molecules in the inner coordination sphere by hydroxyl groups. According to the Gibbs free energies deduced from SMD solvation model computations, unhydrolyzed oligomeric beryllium species are the most favorable products of polymerization, independent of the degrees of hydrolysis of the reactants. Simulation of the formation processes of oligomeric beryllium showed that polymerization, in essence, involves the nucleophilic attack of a terminal hydroxyl group in one BeO4 tetrahedron on the beryllium center in another BeO4 tetrahedron, leading to the bridging of two BeO4 tetrahedrons by a hydroxyl group. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Dimeric beryllium |2 nationallicence | |
| 690 | 7 | |a Trimeric beryllium |2 nationallicence | |
| 690 | 7 | |a Structure |2 nationallicence | |
| 690 | 7 | |a Polymerization |2 nationallicence | |
| 690 | 7 | |a M06-2X |2 nationallicence | |
| 700 | 1 | |a Jin |D Xiaoyan |u School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China |4 aut | |
| 700 | 1 | |a Liao |D Rongbao |u School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China |4 aut | |
| 700 | 1 | |a Wu |D Hai |u School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China |4 aut | |
| 700 | 1 | |a Huang |D Zhengjie |u School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China |4 aut | |
| 700 | 1 | |a Zhang |D Hong |u School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-11 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2779-x |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2779-x |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Jin |D Xiaoyan |u School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Liao |D Rongbao |u School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wu |D Hai |u School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Huang |D Zhengjie |u School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhang |D Hong |u School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-11 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | ||