Files in this item

FilesDescriptionFormat

application/vnd.openxmlformats-officedocument.presentationml.presentation

application/vnd.openxmlformats-officedocument.presentationml.presentation1149444.pptx (8MB)
PresentationMicrosoft PowerPoint 2007

application/pdf

application/pdf3132.pdf (16kB)
AbstractPDF

Description

Title:STRUCTURE DETERMINATION, CONFORMATIONAL EQUILIBRIA AND WEAK HYDROGEN BONDS IN HETERODIMERS OF FREONS: THE ROTATIONAL STUDY OF CH2F2-CF3CH2F
Author(s):Lu, Tao
Contributor(s):Feng, Gang; Gou, Qian; Chen, Junha
Subject(s):Structure determination
Abstract:The rotational spectra of the 1:1 heterodimer of difluoromethane and 1,1,1,2-tetrafluoroethane has been investigated by pulsed jet Fourier transform microwave spectroscopy and quantum chemical calculations. Three most stable conformers predicted at MP2/6-311++G(d,p) level were observed. Experimental results, ab initio calculations and quantum theory of atoms in molecules (QTAIM) analyses indicate that all the observed conformers are stabilized through a net of three weak C-H...F-C interactions.The measurements have also been extended to three or two $^1$$^3$C isotopologues in natural abundance for the conformers II and III, respectively, which allowed precisely structural determinations of these two conformers. The relative populations of these three conformers in the jet estimated to be 50/7/1.
Issue Date:06/20/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100546
DOI:10.15278/isms.2018.WK06
Other Identifier(s):WK06
Date Available in IDEALS:2018-08-17
2018-12-12


This item appears in the following Collection(s)

Item Statistics