TY - JOUR
T1 - Missing conformers. Comparative study of conformational cooling in cyanoacetic acid and methyl cyanoacetate isolated in low temperature inert gas matrixes
AU - Reva, I. D.
AU - Stepanian, S. G.
AU - Adamowicz, L.
AU - Fausto, R.
N1 - Funding Information:
The financial support of the Fundação para a Ciência e a Tecnologia, Lisbon (Grant FCT # SFRH/BPD/1661/2000 and research project POCTI/43366/QUI/2001) is acknowledged. The contribution of SGS and LA to this project was supported by a NATO Grant PST.CLG.978377.
PY - 2003/6/18
Y1 - 2003/6/18
N2 - A comparative conformational study of two related systems, methyl cyanoacetate (MCA) and cyanoacetic acid (CAA), is presented. Ab initio calculations predicted that both systems have two nearly isoenergetic conformers separated by similar low energy barriers (about 3 kJ mol-1). In xenon matrixes deposited at temperatures above 40 K for MCA and above 20 K for CAA only one conformer was observed for each of the two systems. However, below those temperatures two MCA and two CAA conformers were trapped into the matrixes. Conformational cooling was found responsible for this behavior. Factors contributing to this effect are discussed.
AB - A comparative conformational study of two related systems, methyl cyanoacetate (MCA) and cyanoacetic acid (CAA), is presented. Ab initio calculations predicted that both systems have two nearly isoenergetic conformers separated by similar low energy barriers (about 3 kJ mol-1). In xenon matrixes deposited at temperatures above 40 K for MCA and above 20 K for CAA only one conformer was observed for each of the two systems. However, below those temperatures two MCA and two CAA conformers were trapped into the matrixes. Conformational cooling was found responsible for this behavior. Factors contributing to this effect are discussed.
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U2 - 10.1016/S0009-2614(03)00782-6
DO - 10.1016/S0009-2614(03)00782-6
M3 - Article
AN - SCOPUS:0038125625
VL - 374
SP - 631
EP - 638
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5-6
ER -