Temperature evolution of cluster structure in n-hexanol, isolated in Ar and N2 matrices and in condensed states

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• 作者：O. Mishchuk ; I. Doroshenko ; V. Sablinskas ; V. Balevicius
• 关键词：Alcohol ; Hexanol ; Cluster structure ; Matrix isolation
• 刊名：Structural Chemistry
• 出版年：2016
• 出版时间：February 2016
• 年：2016
• 卷：27
• 期：1
• 页码：243-248
• 全文大小：892 KB
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• 作者单位：O. Mishchuk (1)
  I. Doroshenko (1)
  V. Sablinskas (2)
  V. Balevicius (2)
  
  1. Taras Shevchenko National University of Kyiv, Hlushkov Avenue 4, Kiev, 03187, Ukraine
  2. Vilnius University, Sauletekio 9-3, 10222, Vilnius, Lithuania
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Physical Chemistry
  Theoretical and Computational Chemistry
  
• 出版者：Springer Netherlands
• ISSN：1572-9001

文摘

Matrix isolation method allows investigating individual molecules and clusters. Basing on the registered spectra, one can obtain the information on cluster structures in n-hexanol and the changing of these structures during phase transitions. Using quantum chemical methods, the energy of hydrogen bonds for clusters of different sizes and their spatial parameters were calculated. A comparison of experimentally registered and theoretically calculated IR spectra of n-hexanol was made. Keywords Alcohol Hexanol Cluster structure Matrix isolation