FTIR studies and DFT calculations on the associative nature of methyl cellosolve in binary solutions with acetonitrile
PP Kannan, NK Karthick, T Sangeetha… - Journal of Molecular …, 2021 - Elsevier
From the FTIR spectral studies on neat acetonitrile (AN), methyl cellosolve (MCS) and their
binary solutions at different compositions,(MCS) O− H⋯ N (AN),(MCS methyland/
ormethylene) C− H⋯ N (AN) and (AN methyl) C− H⋯ O (MCS hydroxyland/orethereal)
heterointeractions have been identified. DFT calculations show that MCS multimerization
and AN dimerization are through (MCS hydroxyl) O− H⋯ O (ethericoxygenof MCS) and (AN
methyl) C− H⋯ N (AN) interactions, respectively. Two different geometries of 1: 4 (AN: MCS) …
binary solutions at different compositions,(MCS) O− H⋯ N (AN),(MCS methyland/
ormethylene) C− H⋯ N (AN) and (AN methyl) C− H⋯ O (MCS hydroxyland/orethereal)
heterointeractions have been identified. DFT calculations show that MCS multimerization
and AN dimerization are through (MCS hydroxyl) O− H⋯ O (ethericoxygenof MCS) and (AN
methyl) C− H⋯ N (AN) interactions, respectively. Two different geometries of 1: 4 (AN: MCS) …
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