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Quantum Chemical Investigations on Explicit Molecular Hydration

✍ Scribed by Shridhar R. Gadre; Milind M. Deshmukh; Rashmi P. Kalagi

Book ID
101981937
Publisher
John Wiley and Sons
Year
2006
Weight
15 KB
Volume
37
Category
Article
ISSN
0931-7597

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The interaction of the anions CN-and SCN-with water has been investigated with by methods of computational chemistry. Complexes of CN-and SCNwith water show near-linear hydrogen bonds with binding energies of about -67 (CN-) and -54 (SCN-) kJ/mol. Coordination to the N-site is preferred over the C o