The interaction model between metal cation and tropylium: a quantum chemistry predication期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

按检索

The interaction model between metal cation and tropylium: a quantum chemistry predication

Institution:	1. Green Process and System Engineering, Korea University of Science and Technology, Cheonan, South Korea;2. Green Material and Process R&D Group, Korea Institute of Industrial Technology, Cheonan, South Korea;3. Amity Institute of Click Chemistry Research and Studies, Amity University, Noida, Uttar Pradesh, India;4. Green Chemistry Network Centre, Department of Chemistry, University of Delhi, Delhi, India

Abstract:	The aromatic cation tropylium, C₇H₇⁺, predicted at the MP2/6-31G** level, is capable of binding with metal cations Be²⁺ or Mg²⁺, forming M²⁺–C₇H₇⁺ complexes. The obstacle for their binding is almost electrostatic repulsion, and the binding is from polarization and charge transfer. The orbital interaction between the M²⁺ and C₇H₇⁺ is mainly the s–π and p–π interactions. Interestingly, Be²⁺ is possible to pass through the ring of C₇H₇⁺, while Mg²⁺ is not. The intrinsic IR band of the M²⁺–C₇H₇⁺ complex is below 600 cm^?1, which results from the vibration of the M²⁺ along the normal axis of C₇H₇⁺.

Keywords:
本文献已被 ScienceDirect 等数据库收录！