DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses

• Main Authors: Behjatmanesh-Ardakani, R., Pourroustaei-Ardakani, F., Taghdiri, M., Kotena, Z.M.
• Format: Article
• Published: Springer Verlag (Germany) 2016
• Subjects: Q Science (General); QD Chemistry; QH Natural history
• Online Access: http://eprints.um.edu.my/18493/; http://dx.doi.org/10.1007/s00894-016-3012-2
• Institution: Universiti Malaya

This report present the results of natural energy decomposition analysis (NEDA), natural bond orbital (NBO), and quantum theory of atoms in molecules (QTAIM) calculations of three derivatives of biphenyl-1-aza-18-crown-6 ether and their 1:1 complexes with Cd2+. All calculations used the B3LYP densit...