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A Combined Experimental and Quantum Chemical Study on the Putative Protonophoric Activity of Thiocyanate

✍ Scribed by Schönfeld, Peter; Montero, Luis; Fabian, Jürgen


Book ID
119919372
Publisher
Biophysical Society
Year
2005
Tongue
English
Weight
193 KB
Volume
89
Category
Article
ISSN
0006-3495

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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