Conformational Cooling Dynamics in Matrix-Isolated 1,3-Butanediol
نویسندگان
چکیده
منابع مشابه
Conformational cooling dynamics in matrix-isolated 1,3-butanediol.
The complete conformational space of monomeric 1,3-butanediol has been characterized theoretically, and 73 unique stable conformers were found at the MP2/6-311++G(d,p) level. These were classified into nine families whose members share the same heavy atom backbone configurations and differ in the hydrogen atom orientations. The first and third most populated backbone families are governed by th...
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Theoretical calculations at the MP2 level, NBO and AIM analysis, and matrix-isolation infrared spectroscopy have been used to investigate the structure of the isolated molecule of 1,4-butanediol (1,4-BDO). Sixty-five structures were found to be minima on the potential energy surface, and the three most stable forms are characterized by a folded backbone conformation leading to the formation of ...
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Conformational changes induced thermally or upon infrared excitation of matrix-isolated 6-methoxyindole were investigated. Narrowband near-infrared excitation of the first overtone of the N-H stretching vibration of each one of the two identified conformers is found to induce a selective large-scale conversion of the pumped conformer into the other one. This easily controllable bidirectional pr...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2009
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp900771g