Conformational cooling dynamics in matrix-isolated 1,3-butanediol

Journal of Physical Chemistry A

Volumn 113, Issue 26, 2009, Pages 7499-7507

  Rosado, Mário T S ^a   Jesus, Antonio J Lopes ^b   Reva, Igor D ^a   Fausto, Rui ^a   Redinha, José S ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

^b UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

AR-MATRIX; ATOMS IN MOLECULES; BUTANEDIOL; CONFORMATIONAL DISTRIBUTION; CONFORMATIONAL INTERCONVERSION; CONFORMATIONAL POPULATION; CONFORMATIONAL SPACE; CONFORMATIONAL STATE; COOLING PROCESS; HEAVY ATOMS; HYDROGEN ATOMS; HYDROGEN BONDINGS; INERT MATRIX; INFRARED SPECTRUM; INTRAMOLECULAR HYDROGEN BOND; ISODESMIC REACTIONS; LOW TEMPERATURES; MATRIX; MATRIX DEPOSITION; NATURAL BOND ORBITAL ANALYSIS; OH GROUP; REACTION PATHS; STABLE CONFORMERS; SUBSTRATE TEMPERATURE; THEORETICAL CALCULATIONS; TRANSITION STATE;

ATOMS; COOLING; DYNAMICS; HYDROGEN; HYDROGEN BONDS; INFRARED SPECTROSCOPY; REACTION KINETICS; XENON;

CONFORMATIONS;

1,3 BUTANEDIOL; 1,3-BUTYLENE GLYCOL; BUTANEDIOL;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; HYDROGEN BOND; INFRARED SPECTROSCOPY; STEREOISOMERISM; THERMODYNAMICS;

BUTYLENE GLYCOLS; HYDROGEN BONDING; MODELS, CHEMICAL; MOLECULAR CONFORMATION; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; STEREOISOMERISM; THERMODYNAMICS;

EID: 67649547047     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp900771g     Document Type: Article

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41. -1, then their equilibrium populations at 40 K would relate as 2:1, and this ratio would be reliably distinguishable in the experiment from the 1:1 ratio. This emphasizes the degree of exactness of the present MP2 calculations, validated by the agreement of the simulated 1:1 ratio with the experimental spectrum.