NBO - NEDA and AIM studies on the interactions between benzocryptand [222B] and Li+, Na+, K+ and Ca2+
Cryptands are widely studied due to their potential applications in various chemical and physical processes especial as models for biological systems. We employed B3LYP density functional theory with 6-311G* basis set to optimize the geometries and subsequently calculate binding energies (in the gas...
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| Main Authors: | , , , , |
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| Format: | Article |
| Published: |
Global Research Online
2016
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| Subjects: | |
| Online Access: | http://eprints.um.edu.my/18495/ http://globalresearchonline.net/journalcontents/v39-1/10.pdf |
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