Theoretical study of the Allene…M complexes (M = Li+, Na+, K+, Be2+, Mg2+, and Ca2+): Properties and Structures
Publish Year: 1388
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
CHEMISTRYMED01_020
تاریخ نمایه سازی: 30 فروردین 1388
Abstract:
The nature of Allene…M (M = Li+, Na+, K+, Be2+, Mg2+, and Ca2+) interactions were studied with ab-initio calculations. The interaction energies were calculated at MP2/6-311++G(d,p) level. The calculations suggest that the size and charge of cation are two influential factors that affect the nature of interaction. AIM and NBO analyses of
complexes indicate that the variation of densities and the extent of charge transfers upon complexation correlate well with the obtained interaction energies.
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Authors
Reza Ghiasi
Department of Chemistry, East Tehran Branch (Ghiam Dasht), Islamic Azad University, Tehran, IRAN
Neda Yadegari
Young researchers club of Islamic Azad University, Tehran, IRAN