Missing conformers. Comparative study of conformational cooling in cyanoacetic acid and methyl cyanoacetate isolated in low temperature inert gas matrixes

I. D. Reva; S. G. Stepanian; L. Adamowicz; R. Fausto

doi:10.1016/S0009-2614(03)00782-6

Missing conformers. Comparative study of conformational cooling in cyanoacetic acid and methyl cyanoacetate isolated in low temperature inert gas matrixes

I. D. Reva, S. G. Stepanian, L. Adamowicz, R. Fausto

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Abstract

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.

Original language	English (US)
Pages (from-to)	631-638
Number of pages	8
Journal	Chemical Physics Letters
Volume	374
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(03)00782-6
State	Published - Jun 18 2003

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(03)00782-6

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title = "Missing conformers. Comparative study of conformational cooling in cyanoacetic acid and methyl cyanoacetate isolated in low temperature inert gas matrixes",

abstract = "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.",

author = "Reva, {I. D.} and Stepanian, {S. G.} and L. Adamowicz and R. Fausto",

note = "Funding Information: The financial support of the Funda{\c c}{\~a}o para a Ci{\^e}ncia 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.",

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doi = "10.1016/S0009-2614(03)00782-6",

language = "English (US)",

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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

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SN - 0009-2614

VL - 374

SP - 631

EP - 638

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Missing conformers. Comparative study of conformational cooling in cyanoacetic acid and methyl cyanoacetate isolated in low temperature inert gas matrixes

Abstract

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