caa a22 4500 605510725 CHVBK 20210128100647.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00894-014-2548-2 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2548-2 Theoretical study of the dimerization of aqueous beryllium cations [Elektronische Daten] [Xiaoyan Jin, Hai Wu, Hong Wang, Zhengjie Huang, Hong Zhang] 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. Springer-Verlag Berlin Heidelberg, 2015 Dimerization process nationallicence Aqueous beryllium species nationallicence Substituting anions nationallicence Nucleophilic attack nationallicence DFT nationallicence Jin Xiaoyan School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut Wu Hai School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut Wang Hong School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut Huang Zhengjie School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut Zhang Hong School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-7 1610-2940 21:1<1 2015 21 894 https://doi.org/10.1007/s00894-014-2548-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-014-2548-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Jin Xiaoyan School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut NATIONALLICENCE 700 1- Wu Hai School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut NATIONALLICENCE 700 1- Wang Hong School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut NATIONALLICENCE 700 1- Huang Zhengjie School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut NATIONALLICENCE 700 1- Zhang Hong School of Chemistry and Materials Engineering, Fuyang Teachers College, 236041, Fuyang, Anhui, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-7 1610-2940 21:1<1 2015 21 894