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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 98, 2000 - Issue 17
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Original Articles

Theoretical determination of the 1H NMR spectrum of ethanol

Piotr Borowski
,
Tomasz Janowski
&
Krzysztof Wolinski
Pages 1331-1341 | Published online: 03 Dec 2010

Citations (15)

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PIOTR BOROWSKI, JUSTYNA JARONIEC, TOMASZ JANOWSKI & KRZYSZTOF WOLIŃSKI. (2003) Quantum cluster equilibrium theory treatment of hydrogen-bonded liquids: water, methanol and ethanol. Molecular Physics 101:10, pages 1413-1421.
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Articles from other publishers (14)

Włodzimierz Makulski & Mateusz Godlewski. (2022) Multinuclear NMR spectroscopy of ethanol isotopic forms in the liquid and gas phase. Journal of Molecular Structure 1254, pages 132335.
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Andrzej Urbanik, Justyna Kozub, Paulina Karcz & Monika Ostrogórska. (2021) Changes in the brain directly following alcohol consumption—a study of healthy male individuals, with the use of proton magnetic resonance spectroscopy (1HMRS) and diffusion (DWI). Alcohol and Alcoholism 56:4, pages 415-424.
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Alhadji Malloum, Jean Jules Fifen & Jeanet Conradie. (2019) Exploration of the potential energy surface of the ethanol hexamer. The Journal of Chemical Physics 150:12.
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Guangzhan Han, Yanli Ding, Ping Qian, Chao Zhang & Wei Song. (2012) Theoretical investigation of gas phase ethanol–(water) n ( n = 1–5) clusters and comparison with gas phase pure water clusters (water) n ( n = 2–6) . International Journal of Quantum Chemistry 113:10, pages 1511-1521.
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Piotr Borowski. (2012) Conformational analysis of the chemical shifts for molecules containing diastereotopic methylene protons. Journal of Magnetic Resonance 214, pages 1-9.
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Piotr Zarzycki & James R. Rustad. (2008) Theoretical Determination of the NMR Spectrum of Liquid Ethanol. The Journal of Physical Chemistry A 113:1, pages 291-297.
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John S. Lomas & François Maurel. (2008) Water and alcohol(s): what's the difference? A proton NMR and DFT study of hetero‐association with pyridine. Journal of Physical Organic Chemistry 21:6, pages 464-471.
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Lorenzo Fernandez, Pedro Viruela-Martin, Julio Latorre, Carmen Guillem, Aurelio Beltrán & Pedro Amorós. (2007) Molecular precursors of mesostructured silica materials in the atrane route: A DFT/GIAO/NBO theoretical study. Journal of Molecular Structure: THEOCHEM 822:1-3, pages 89-102.
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B.G. Oliveira & M.L.A.A. Vasconcellos. (2006) Hydrogen bonds in alcohols:water complexes: A theoretical study about new intramolecular interactions via CHELPG and AIM calculations. Journal of Molecular Structure: THEOCHEM 774:1-3, pages 83-88.
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D. Wandschneider, M. Michalik & A. Heintz. (2006) Spectroscopic and thermodynamic studies of liquid n-butanol+n-hexane and +cyclohexane mixtures based on quantum mechanical ab initio calculations of n-butanol clusters. Journal of Molecular Liquids 125:1, pages 2-13.
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Titus S. van Erp & Evert Jan Meijer. (2003) Ab initio molecular dynamics study of aqueous solvation of ethanol and ethylene . The Journal of Chemical Physics 118:19, pages 8831-8840.
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PHILIP J WILSON. 2003. 117 168 .
Tomasz Janowski & Michał Jaszuński. (2002) Ab initio calculations of the NMR properties of the NH 3 … HH 2 O complex . International Journal of Quantum Chemistry 90:3, pages 1083-1090.
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Dražen Vikić-Topić & Ljupčo Pejov. (2001) On the Choice of Optimal Methodology for Calculation of 13 C and 1 H NMR Isotropic Chemical Shifts in Cagelike Systems. Case Studies of Adamantane, 2-Adamantanone, and 2,4-Methano-2,4-dehydroadamantane . Journal of Chemical Information and Computer Sciences 41:6, pages 1478-1487.
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