Publication details
Understanding the NMR chemical shifts for 6-halopurines : role of structure, solvent and relativistic effects
| Authors | |
|---|---|
| Year of publication | 2010 |
| Type | Article in Periodical |
| Magazine / Source | Physical Chemistry Chemical Physics |
| MU Faculty or unit | |
| Citation | |
| Web | DOI: 10.1039/b921383j |
| Doi | http://dx.doi.org/10.1039/b921383j |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | NMR;chemical shifts;purines;halopurines;DFT;BPPT;solvent effects;relativistic effects |
| Description | A prototypical study of NMR chemical shifts in biologically relevant heteroaromatic compounds containing a heavy halogen atom is presented for two isomers of halogen-substituted purines. Complete sets of NMR chemical shifts are determined experimentally in solution. Experimental results are complemented by quantum-chemical calculations that provide understanding of the trends in the chemical shifts for the studied compounds and which show how different physical effects influence the NMR parameters. |
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