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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
物理化学学报 >> 0,Vol.>> Issue()>> 0-0     doi: 10.3866/PKU.WHXB201707131         English Abstract
Bonding and Reactivity in RB-AsR Systems (R=H, F, OH, CH3, CMe3, CF3, SiF3, BO):Substituent Effects
GHARA Manas, CHATTARAJ Pratim K
Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India
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Density functional theory-based calculations have been carried out to study the bonding and reactivity in RB-AsR (R=H, F, OH, CH3, CMe3, CF3, SiF3, BO) systems. Our calculations demonstrated that all the studied systems adopted bent geometry (∠R-B-As ≈ 180° and ∠B-As-R ≈ 90° or less). The reason for this bending was explained with the help of a valence-orbital model. The potential energy surfaces for three possible isomers of RB-AsR systems were also generated, indicating that the RB-AsR isomer was more stable than R2B-AsR when R=SiF3, CMe3, and H. The B-As bond character was analyzed using natural bond orbital (NBO) and Wiberg bond index (WBI) calculations. The WBI values for B-As bonds in F3SiB-AsSiF3 and HB-AsH were 2.254 and 2.209, respectively, indicating that this bond has some triple-bond character in these systems. While the B centers prefer nucleophilic attack, the As centers prefer electrophilic attack.



关键词: Density-functional theory   Bent geometry   Wiberg bond index   Reactivity   Multiphilic descriptor  
收稿日期 2017-06-22 修回日期 2017-07-10 网出版日期 2017-07-13
通讯作者: CHATTARAJ Pratim K Email: pkc@chem.iitkgp.ernet.in


引用文本: GHARA Manas, CHATTARAJ Pratim K. Bonding and Reactivity in RB-AsR Systems (R=H, F, OH, CH3, CMe3, CF3, SiF3, BO):Substituent Effects[J]. 物理化学学报, 0,(): 0-0.
GHARA Manas, CHATTARAJ Pratim K. Bonding and Reactivity in RB-AsR Systems (R=H, F, OH, CH3, CMe3, CF3, SiF3, BO):Substituent Effects[J]. Acta Phys. -Chim. Sin., 0, (): 0-0.    doi: 10.3866/PKU.WHXB201707131

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