期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 9, 页码 4305-4312出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp55168g
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资金
- Ministerio de Economia y Competitividad [CTQ2012-35513-C02]
- Comunidad Autonoma de Madrid [MADRISOLAR2]
- Consolider on Molecular Nanoscience [CSC2007-00010]
- CMST COST Action [CM1204]
A theoretical study of the beryllium bonded clusters of the (iminomethyl) beryllium hydride and (iminomethyl) beryllium fluoride [HC(BeX)=NH, X = H, F] molecules has been carried out at the B3LYP/6-311++G(3df,2p) level of theory. Linear and cyclic clusters have been characterized up to the decamer. The geometric, energetic, electronic and NMR properties of the clusters clearly indicate positive cooperativity. The evolution of the molecular properties, as the size of the cluster increases, is similar to those reported in polymers held together by hydrogen bonds.
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