Oxa-bicyclocalixarenes: a new cage for anions via C-H...anion hydrogen bonds and anion...pi interactions.
Density functional theory calculations indicate that the cage molecule 4 can trap F- in the gas phase (-80.5 kcal/mol) as well as in CH2Cl2 (-14.7 kcal/mol) via strong C-H...F- hydrogen bonds and pi...F- interaction.
Zuo
Chun-Shan
CS
State Key Laboratory of Molecular Dynamics and Stable Species, College of Chemistry, Peking University, Beijing, 100871, China.
Quan
Jun-Min
JM
Wu
Yun-Dong
YD
D000838:Anions; D047250:Calixarenes / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008968:Molecular Conformation; D015394:Molecular Structure; D013816:Thermodynamics
D000838:Anions; D047250:Calixarenes