Theoretical study of the dimerization of aqueous beryllium cations
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| 024 | 7 | 0 | |a 10.1007/s00894-014-2548-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-014-2548-2 | ||
| 245 | 0 | 0 | |a Theoretical study of the dimerization of aqueous beryllium cations |h [Elektronische Daten] |c [Xiaoyan Jin, Hai Wu, Hong Wang, Zhengjie Huang, Hong Zhang] |
| 520 | 3 | |a The dimerization of monomeric beryllium species was studied via density functional theory (DFT) calculations, and the influences of deprotonation and substitution with various halide anions on the polymerization were explored. The results indicate that the dimerization was accomplished by aggregation followed by a nucleophilic attack reaction, and the hydrolysis that provides the nucleophilic hydroxyl group is a prerequisite for polymerization. An activation energy of 49.7kJmol−1 and an aggregation energy of −52.2kJmol−1 were found for the formation of Be2(OH)(H2O)6 3+, indicating a exothermic reaction. Deprotonation promotes aggregation and increases the energy barrier to activation. Replacing a bound water with an F− anion makes aggregation more thermodynamically favorable, but it does not significantly change the energy barrier. It was concluded that the charge and electronegativity of the anion are crucial influences on the energy of the activation barrier, whereas the aggregation energy is influenced not only by the charge but also by the symmetry of the bridging structure in the aggregate. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Dimerization process |2 nationallicence | |
| 690 | 7 | |a Aqueous beryllium species |2 nationallicence | |
| 690 | 7 | |a Substituting anions |2 nationallicence | |
| 690 | 7 | |a Nucleophilic attack |2 nationallicence | |
| 690 | 7 | |a DFT |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 Wu |D Hai |u School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China |4 aut | |
| 700 | 1 | |a Wang |D Hong |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 21/1(2015-01-01), 1-7 |x 1610-2940 |q 21:1<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-014-2548-2 |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/s00894-014-2548-2 |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 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 Wang |D Hong |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 21/1(2015-01-01), 1-7 |x 1610-2940 |q 21:1<1 |1 2015 |2 21 |o 894 | ||