Theoretical determination of the1H NMR spectrum of ethanol
作者:
Piotr Borowski,
Tomasz Janowski,
Krzysztof Wolinski,
期刊:
Molecular Physics
(Taylor Available online 2000)
卷期:
Volume 98,
issue 17
页码: 1331-1341
ISSN:0026-8976
年代: 2000
DOI:10.1080/002689700413587
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
GIAO calculations of the1H NMR chemical shifts for ethanol at the SCF and DFT levels of theory are presented. The importance of molecular geometry and basis set is discussed. Vibrational correction to the hydroxyl proton chemical shift is also considered in calculations for the monomer of ethanol. The final theoretical results for the monomer obtained at the optimized DFT/B3LYP/6-311G(d,p) geometry with the 6-311G++ (d,p) basis set for NMR are in very good agreement with gas phase experimental data. For the liquid phase ethanol the hydrogen bonding effects are taken into account by performing calculations on various clusters of ethanol. It is shown that inaccuracy due to molecular geometry and basis set in the monomer of ethanol is magnified significantly in calculations for its clusters. In this context the structure of liquid ethanol as predicted recently by quantum cluster equilibrium (QCE) theory is discussed.
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