Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 125, Issue 19, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2400028
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Electronic structure calculations underestimate the chemical shift of the non H-bonded amino proton (1)H22 in isolated G-quartet structures. The current work shows that this underestimation is due to the absence of a water environment in the calculations: coordination of at least two water molecules is required to obtain good agreement with experiment. The results indicate how improved agreement between calculated and experimental (solution-phase) NMR data can be obtained. (c) 2006 American Institute of Physics.
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