Infrared matrix isolation study of acetone and methanol in solid argon
Infrared matrix isolation study of acetone and methanol in solid argon
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固体氩中丙酮和甲醇的红外基质分离研究
DOI：
10.1021/jp961538n
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
K. Kim
中科院分区：
文献类型：
--
作者：
S. Han;K. Kim
本文研究了9K下丙酮和甲醇混合物在固态Ar基质中的红外吸收光谱，在丙酮和甲醇基本区都观察到了一些分子内的络合物带。从红外光谱的浓度依赖关系来看，丙酮和甲醇似乎形成了1：1的二元络合物。丙酮的CO伸缩模式和甲醇的OH伸缩模式的显著红移表明，这两个分子主要是通过羰基氧和羟基氢原子之间的氢键结合的。甲醇的氧原子和丙酮的氢原子之间似乎也存在相对较弱的氢键相互作用。这个观点被发现与从头算SCF、MP2和DFT能级计算是一致的。计算结果表明，最稳定的结构具有这两种氢键，假定为平面六元环状结构。
The infrared absorption spectra of acetone and methanol mixtures have been investigated in a solid argon matrix at 9 K. A number of intramolecular complex bands were observed both in the acetone and methanol fundamental regions. From the concentration dependence of the infrared spectral pattern, acetone and methanol seemed to form a 1:1 binary complex. Noticeable red-shifts of the CO stretching mode of acetone as well as the OH stretching mode of methanol suggest that the two molecules are bound mainly through a H-bond between the carbonyl oxygen and the hydroxyl hydrogen atoms. A relatively weaker H-bonded interaction appeared also to act between the oxygen atom of methanol and a hydrogen atom of acetone. This view was found to be consistent with ab initio SCF, MP2, and DFT level computations. The most stable structure calculated was found to possess those two kinds of H-bonds, assuming a planar six-membered ring-like structure.