Behavior of Trapped Molecules in Lantern-Like Carcerand Superphanes.

ABSTRACT: Superphanes are a group of organic molecules from the cyclophane family. They are characterized by the presence of two parallel benzene rings joined together by six bridges. If these bridges are sufficiently long, the superphane cavity can be large enough to trap small molecules or ions. Using ab initio (time scale of 80 ps) and classical (up to 200 ns) molecular dynamics (MD) methods, we study the behavior of five fundamental molecules (M = H₂O, NH₃, HF, HCN, MeOH) encapsulated inside the experimentally reported lantern-like superphane and its two derivatives featuring slightly modified side bridges. The main focus is studying the dynamics of hydrogen bonds between the trapped M molecule and the imino nitrogen atoms of the side chains of the host superphane. The leng

SUBMITTER: Eilmes A 

PROVIDER: S-EPMC11523074 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature