Laser Spectroscopic and Theoretical Studies of the Structures and Encapsulation Motifs of Functional Molecules
Extensive laser spectroscopic and theoretical studies have been recently carried out with the aim to reveal the structure and dynamics of encapsulation complexes in the gas phase. The characteristics of the encapsulation complexes are governed by the fact that (i) most of the host molecules are flexible and (ii) the complexes form high dimensional structures by using weak non-covalent interactions. These characteristics result in the possibility of the coexistence of many conformers in close energetic proximity. The combination of supersonic jet/laser spectroscopy and high level quantum chemical calculations is essential in tackling these challenging problems. In this report we describe our recent studies on the structures and dynamics of the encapsulation complexes formed by calix[4]arene (C4A), dibenzo-18-crown-6-ether (DB18C6), and benzo-18-crown-6-ether (B18C6) "hosts" interacting with N2, acetylene, water, and ammonia "guest" molecules. The gaseous host-guest complexes are generated under jet-cooled conditions. We apply various laser spectroscopic methods to obtain the conformer- and isomer-specified electronic and IR spectra. The experimental results are complemented with quantum chemical calculations ranging from density functional theory to high level first principles calculations at the MP2 and CCSD(T) levels of theory. We discuss the possible conformations of the bare host molecules, the structural changes they undergo upon complexation, and the key interactions that are responsible in stabilizing the specific complexes
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1178495
- Report Number(s):
- PNNL-SA-75396; KC0301020
- Resource Relation:
- Conference: Proceedings of the International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2010), October 3-8, 2010, Kos, Greece. AIP Conference Proceedings, 1642:51
- Country of Publication:
- United States
- Language:
- English
Similar Records
Structures and Encapsulation Motifs of Functional Molecules probed by Laser Spectroscopic and Theoretical methods
Encapsulation of Arn complexes by calix[4]arene: endo- vs. exo-complexes