Citation: 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 Physico-Chimica Sinica, ;2018, 34(2): 201-207. doi: 10.3866/PKU.WHXB201707131 shu

Bonding and Reactivity in RB-AsR Systems (R=H, F, OH, CH₃, CMe₃, CF₃, SiF₃, BO):Substituent Effects

Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India

Received Date: 22 June 2017
Revised Date: 10 July 2017

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.
- Density-functional theory,
- Bent geometry,
- Wiberg bond index,
- Reactivity,
- Multiphilic descriptor
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
8. [8]
9. [9]
10. [10]
11. [11]
12. [12]
13. [13]
14. [14]
15. [15]
16. [16]
17. [17]
18. [18]
19. [19]
20. [20]
21. [21]
22. [22]
23. [23]
24. [24]
25. [25]
26. [26]
27. [27]
28. [28]
29. [29]
30. [30]
31. [31]
32. [32]
33. [33]
34. [34]
35. [35]
36. [36]
37. [37]
38. [38]
39. [39]
40. [40]
41. [41]
42. [42]
43. [43]
44. [44]
45. [45]
46. [46]
47. [47]
48. [48]
49. [49]
50. [50]
51. [51]
52. [52]
53. [53]
1. [1]
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Bonding and Reactivity in RB-AsR Systems (R=H, F, OH, CH3, CMe3, CF3, SiF3, BO):Substituent Effects

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通讯作者: 陈斌, bchen63@163.com

Bonding and Reactivity in RB-AsR Systems (R=H, F, OH, CH₃, CMe₃, CF₃, SiF₃, BO):Substituent Effects