Quantum-chemical simulation of the cluster structure of liquid N-heptanol

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Abstract

Different molecular aggregations formed in liquid heptanol due to the hydrogen bonding are investigated. Using the methods of quantum-chemical simulation, the preference of the aggregations involving more than 5 molecules is shown. The correctness of the conclusions is established by the comparison of the obtained results with experimental data. © 2012.

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Golub, P., Pogorelov, V., & Doroshenko, I. (2012). Quantum-chemical simulation of the cluster structure of liquid N-heptanol. Ukrainian Journal of Physics, 57(2), 166–170. https://doi.org/10.15407/ujpe57.2.166

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