Title
Conformational and structural studies of ethynylcyclopentane from temperature dependent Raman spectra of xenon solutions, infrared spectra, and ab initio calculations Conformational and structural studies of ethynylcyclopentane from temperature dependent Raman spectra of xenon solutions, infrared spectra, and ab initio calculations
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Journal of molecular structure. - Amsterdam
Source (book)
31st European Congress on Molecular Spectroscopy (EUCMOS), AUG 26-31, 2012, Babes Bolyai Univ, Campus Economica, Cluj Napoca, ROMANIA
Volume/pages
1044(2013) , p. 10-20
ISSN
0022-2860
ISI
000320635200003
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Variable temperature (-50 to -100 degrees C) Raman spectra (3500-136 cm(-1)) were recorded of ethynylcyclopentane, c-C5H9CCH in liquid xenon. The envelope-equatorial (Eq) conformer was determined more stable than envelope-axial (Ax) form with enthalpy difference of 94 +/- 9 cm(-1) (1.12 +/- 0.11 kJ/mol) and 39 +/- 2% Ax conformer present at ambient temperature. The conformational stabilities have been predicted from ab initio calculations with basis sets up to aug-cc-pVTZ. From previously reported microwave rotational constants and ab initio Mp2(full)/6-311+G(d,p) predicted structural values, adjusted r(0) parameters are reported Eq [Ax] distances (angstrom) rC=C = 1.211(3) [1.211(3)], rC(alpha)-C C = 1.461(3) [1.467(3)], rC(alpha)-C-beta = 1.542(3) [1.542(3)], rC(beta)-C-gamma = 1.541(3)[1.542(3)], rC(gamma)-C-y' = 1.556(3)[1.555(3)] and angles (degrees) angle C alpha-C C = 179.4(5) [179.9(5)], angle C beta C alpha-C C = 113.7(5) [111.5(5)], angle C beta C alpha C beta' = 102.6(5) [102.1(5)], angle C alpha C beta C gamma = 103.7(5) [103.7(5)], angle C beta C gamma C gamma' = 106.0(5) [105.9(5)] and tau C beta C alpha C beta'C gamma' = 40.8(5) [41.6(5)]. Vibrational assignments are reported, supported by ab initio predictions and results are discussed. (C) 2013 Elsevier B.V. All rights reserved.
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