Regioselectivity of third-row maingroup dicarbides, C2X (X = K-Br) for CO interaction: Fukui function and topological analyses
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- 作者：Saroj K. Paridaa ; Sridhar Sahua ; sridharsahu@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Sagar Sharmab ; 1
- 关键词：Main-row group dicarbides ; Regioselectivity ; Density functional theory ; Fukui function ; QTAIM
- 刊名：Chemical Physics Letters
- 出版年：2016
- 出版时间：16 August 2016
- 年：2016
- 卷：659
- 期：Complete
- 页码：216-220
- 全文大小：769 K
文摘
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Interaction of C2X (X = K-Br) with CO has been investigated using DFT.
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Condensed Fukui function (CFF) infers carbon atom is the most active site in CO interaction.
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Average local ionization energy also concluded carbon atom is the most active site.
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Bader’s quantum theory of atoms in molecules (QTAIM) revealed shared-kind interactions in the systems.