THEORETICAL STUDY OF STRUCTURE, STABILITY AND INFRARED SPECTRA OF HYDROGEN BONDING COMPLEXES PAIRING N-NITROSODIETHANOLAMINE (NDELA) AND ONE TO FIVE WATER MOLECULES
R. Alizadeh, N.M. Najafi
Ключевые слова: hydrogen bond, clusters, nitrosamine, computations, B3LYP
Страницы: 649-654
Аннотация
A theoretical study of the interaction between N–nitrosodiethanolamine (NDELA) molecule and one to five molecules of water has been performed at the B3LYP level using a large polarized basis set. The calculated complexation energies (corrected for BSSE and ZPVE) <br>of NDELA with one, two, three, four and five molecules of water are –4.62, –9.83, –15.29, –21.60, and –25.10 kcal/mol respectively at the B3LYP/6–311++G** level. In all complexes studied there are red shifts in the vibrational frequencies of the O–Hs of NDELA and water molecules along with increases in the corresponding IR intensities.
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