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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared Photoisomerization of 1-Propanol CD3 and OD Trapped in Four Cryogenic Matrices: Ne, N-2, Ar, and Xe
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Infrared Photoisomerization of 1-Propanol CD3 and OD Trapped in Four Cryogenic Matrices: Ne, N-2, Ar, and Xe

机译：1-丙醇CD3和OD的红外光异构化，被困在四个低温基质中：Ne，N-2，Ar和Xe

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摘要

The conformational equilibria and isomerization processes of 1-propanol -OD and -CD3 have been studied by vibrational spectroscopy at low temperatures in four cryogenic matrices to investigate the effect of deuteration on their photochemistry. These isotopic species were selectively irradiated in the nu(OH) and nu(OD) domains, resulting in the identification of several conformers that are able to interconvert upon selective IR irradiation. The experimental results were compared with theoretical geometries obtained at the B3LYP/6-311+G(d) level of theory. Alkyl chain isomerization can be induced in rare gas and nitrogen cryogenic matrices by suitable selective irradiation. Selective excitation of the OH and OD stretches of two Gauche isomers transfers the alkyl chain from the gauche to the trans form. The competition between intramolecular vibrational energy relaxation and the matrix-dopant interaction determines the torsional subspace dynamics of the vibrationally excited propanol molecules.
机译：通过低温振动光谱法研究了四种低温基质中1-丙醇-OD和-CD3的构象平衡和异构化过程，以研究氘对它们的光化学的影响。这些同位素物种在nu（OH）和nu（OD）域中被选择性照射，从而鉴定出能够在选择性IR照射下相互转化的几个构象异构体。将实验结果与在B3LYP / 6-311 + G（d）理论水平上获得的理论几何进行了比较。可以通过适当的选择性辐射在稀有气体和氮气低温基质中诱导烷基链异构化。两种Gauche异构体的OH和OD链段的选择性激发将烷基链从Gauche转移为反式。分子内振动能弛豫与基质-掺杂剂相互作用之间的竞争决定了振动激发的丙醇分子的扭转子空间动力学。

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