skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Laser Spectroscopic and Theoretical Studies of the Structures and Encapsulation Motifs of Functional Molecules

Abstract

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 uponmore » complexation, and the key interactions that are responsible in stabilizing the specific complexes« less

Authors:
; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1178495
Report Number(s):
PNNL-SA-75396
KC0301020
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Conference
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
Subject:
functional molecules; molecular recognition; guest-host interactions; laser spectroscopy; electronic structure calculations

Citation Formats

Ebata, Takayuki, Kusaka, Ryoji, and Xantheas, Sotiris S. Laser Spectroscopic and Theoretical Studies of the Structures and Encapsulation Motifs of Functional Molecules. United States: N. p., 2015. Web. doi:10.1063/1.4906630.
Ebata, Takayuki, Kusaka, Ryoji, & Xantheas, Sotiris S. Laser Spectroscopic and Theoretical Studies of the Structures and Encapsulation Motifs of Functional Molecules. United States. doi:10.1063/1.4906630.
Ebata, Takayuki, Kusaka, Ryoji, and Xantheas, Sotiris S. Sun . "Laser Spectroscopic and Theoretical Studies of the Structures and Encapsulation Motifs of Functional Molecules". United States. doi:10.1063/1.4906630.
@article{osti_1178495,
title = {Laser Spectroscopic and Theoretical Studies of the Structures and Encapsulation Motifs of Functional Molecules},
author = {Ebata, Takayuki and Kusaka, Ryoji and Xantheas, Sotiris S.},
abstractNote = {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},
doi = {10.1063/1.4906630},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun Feb 01 00:00:00 EST 2015},
month = {Sun Feb 01 00:00:00 EST 2015}
}

Conference:
Other availability
Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that hold this conference proceeding.

Save / Share: