作者: John T. Kelly , Annie K. McClellan , Lynn V. Joe , Ashley M. Wright , Lawson T. Lloyd
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摘要: The competition for binding and charge-transfer (CT) from the nitrogen containing heterocycle pyrimidine to either silver or water in surface enhanced Raman spectroscopy (SERS) is discussed. correlation between shifting observed vibrational normal modes CT analyzed both experimentally using theoretically electronic structure theory.Discrete features spectrum correspond of each pyrimidine's atoms with comparable frequency shifts. Natural bond orbital (NBO) calculations chemical environment reveals that magnitude charge transfer adjacent only about twice alone.These results suggest choice solvent plays a role determining frequencies molecules SERS experiments.