Molecular Cage Reports on Its Contents: Spectroscopic Signatures of Cryo-Cooled K- and Ba-Benzocryptand Complexes.

UV photofragment spectroscopy and IR-UV double resonance methods are used to determine the structure and spectroscopic responses of a three-dimensional [2.2.2]-benzocryptand cage to the incorporation of a single K or Ba imbedded inside it (labeled as K-BzCrypt, Ba-BzCrypt).

Trapping Ca inside a molecular cavity: computational study of the potential energy surfaces for Ca-[]cycloparaphenylene, = 5-12.

Ion trap quantum computing utilizes electronic states of atomic ions such as Ca to encode information on to a qubit. To explore the fundamental properties of Ca inside molecular cavities, we describe here a computational study of Ca bound inside neutral []-cycloparaphenylenes ( = 5-12), often referred to as "nanohoops". This study characterizes optimized structures, harmonic vibrational frequencies, potential energy surfaces, and ion molecular orbital distortion as functions of increasing nanohoop size.