Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor
Hydrogen bonds in two halides encapsulated by an azamacrocyclic receptor were studied in detail by the density functional theory (DFT) approaches at B3LYP/6-311++G(d,p) and M06-2X/6-311++G(d,p) levels. The atoms in molecules (AIM) theory and the electron density difference maps were applied for char...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2016-03-01
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| Series: | Crystals |
| Subjects: | |
| Online Access: | http://www.mdpi.com/2073-4352/6/3/31 |