(H3N–BH3)4: the ammonia borane tetramer
文献情報
Doris Guerra, Jorge David, Albeiro Restrepo
For this special edition of PCCP dealing with prediction of new molecules using quantum mechanical methods, we propose a structure for (H3N–BH3)4, the isolated ammonia borane tetramer in gas phase, for which there are no experimental reports. The structure, belonging to the S4 point group, was found at the MP2/6-311++G(d,p) level of theory; the total energy was computed at the CCSD(T) level including BSSE correction, affording a binding energy of 40.1 kcal mol−1. The tetramer is stabilized by a network of dihydrogen bonds. We study the stabilizing interactions via QTAIM, obtaining eight N–Hδ+⋯δ−H–B bonding interactions characterized as hydrogen bonds by application of the Koch–Popelier rules; in addition, two highly controversial B–Hδ−⋯δ−H–B interactions are also predicted by a topological analysis of the electron density.
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掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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