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Metal free activation of water and ammonia by neutral tricoordinate pyramidal boron: a computational study
- Authors
- Kalita, Amlan J.; Purkayastha, Siddhartha K.; Sarmah, Kangkan; Konwar, Dimpul; Guha, Ankur K.
- Issue Date
- Jun-2023
- Publisher
- SPRINGER/PLENUM PUBLISHERS
- Keywords
- Activation; Pyramidal boron; Theoretical
- Citation
- STRUCTURAL CHEMISTRY, v.34, no.3, pp.971 - 977
- Journal Title
- STRUCTURAL CHEMISTRY
- Volume
- 34
- Number
- 3
- Start Page
- 971
- End Page
- 977
- ISSN
- 1040-0400
- Abstract
- High-level ab-initio calculations show neutral tri-coordinate pyramidal boron centers P3B and As3B that can be used to activate H2O and NH3 molecule. The acidic center and the basic center of the pyramidal species are bonded, yet due to the spatial arrangement of the respective orbitals, they are forbidden to interact with each other. This bifunctional property is utilized to carry out the activation process of water and ammonia in a metal-free approach.
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Related Researcher
- KONWAR, DIMPUL
- Engineering (Department of Materials Science & Engineering)