期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 24, 期 37, 页码 22634-22644出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp03532d
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资金
- D. S. T., New Delhi, India [SR/S2/JCB-09/2009]
- UGC, New Delhi, India
- Centre for Development of Advanced Computing (CDAC), Pune
The presence of a planar hexacoordinate boron (phB) atom in the global minimum energy structure of a neutral duster system is reported for the first time. The properties and stability of this structure are investigated through theoretical calculations and simulations.
Herein, we report for the first time the presence of a planar hexacoordinate boron (phB) atom in the global minimum energy structure of a neutral duster system. The potential energy surface (PES) has been explored for CB6Al0/+/- systems using density functional theory (DFT). The global minima of CB(6)AE (1a) and CB6Al+ (1b) contain a phB center. However, the global minimum of CB6Al- (1c) does not have a phB atom. The CCSD(T)/aug-cc-pVTZ level of theory has been applied to compute the relative energies of the low-lying isomers with respect to the 1a and 1b structures of CB6Al and CB6Al+ systems, respectively. The exploration of the PES of CB6Al0/+/- systems indicates that the global minima do not contain a phB atom. However, the incorporation of an aluminium (Al) atom into the CB6 moiety produces structures containing a phB center in the CB6Al0/+ systems. Hence, the Al metal has an important role in attaining a planar geometry having a hexacoordinate boron center. The dynamical stability of CB6Al (1a) and CB6Al+ (1b) was confirmed from the atom-centered density matrix propagation (ADMP) simulation over 20 ps of time at temperatures of 300 K and 400 K. The natural charge computations showed that the charges on the phB are almost zero in both systems. The 1a structure has sigma/pi-dual aromaticity as predicted from the nucleus independent chemical shift (NICS) values and the gauge-including magnetically induced ring current (GIMIC).
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