NDLI: Enhancing σ/π-type copper(I)⋯thiophene interactions by metal doping (metal = Li, Na, K, Ca, Sc)

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Zeng, Yanli Zhang, Xiayan Meng, Lingpeng Zheng, Shijun Li, Xiaoyan
Description	Author Affiliation: Zhang X ( Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050024, P. R. China. lixiaoyan326@163.com menglp@mail.hebtu.edu.cn.)
Abstract	The influence of metal doping on σ/π-type copper(I)⋯thiophene interactions and the nature of Cu⋯π/S bonding have been investigated. Our calculated results show that Li, Na, K, Ca and Sc atom doping on thiophene enhances the copper(I)⋯thiophene interactions. Enhancement factors are determined by the electrostatic potential of the thiophene molecular surface and the electronic configuration of the doping metal. The more negative the electrostatic potential, the stronger is the interaction. The influence of the d-block transition metal element (Sc) is larger than that of s-block main group metal elements. Both the σ and π type Cu⋯thiophene interactions are of moderate strengths and display partial covalent characters. Linear relationships exist between the topological properties $(ρ(r_{c}),$ $∇^{2}ρ(r_{c}),$ δ(A, B) and $H_{c})$ at the BCP and the bond lengths d(Cu⋯π/S). When the Cu⋯π/S bond length became shorter, larger $∇^{2}ρ(r_{c}),$ δ(A, B) and smaller $H_{c}$ values can be predicted, resulting in greater covalent character of Cu⋯π/S bonding.
ISSN	14779226
Issue Number	3
Journal	Dalton Trans.
Volume Number	44
e-ISSN	13645447
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2015-01-21
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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