Quantum-Chemical Simulation of the Cluster Structure of Liquid N-Heptanol
DOI:
https://doi.org/10.15407/ujpe57.2.166Keywords:
-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.
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