Baishya, Bikash and Suryaprakasha, N
(2007)
*Spin selective multiple quantum NMR for spectral simplification, determination of relative signs, and magnitudes of scalar couplings by spin state selection.*
In: Journal of Chemical Physics, 127
.
214510-1-214510-11.

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## Abstract

In the present work we demonstrate a novel method for spectral simplification and determination of the relative signs of the scalar couplings using a spin selective multiple quantum NMR experiment. A spin selective excitation of double quantum coherence of A and M spins in a weakly coupled three spin system of the type AMX, results in a doublet in the double quantum dimension whose separation corresponds to the sum of couplings of the active spins to the passive spin X. One component of the doublet has the passive spin X in $\mid \alpha \rangle$ state while the other component has the passive spin X in $\mid \beta \rangle$ state. The spin selective conversion of double quantum coherence to single quantum coherence does not disturb the spin states of the passive spin thereby providing the spin state selection. There will be two domains of single quantum transitions in single quantum dimension at the chemical shift positions of A and M spins. The $\mid \alpha \rangle$ domain of A spin is a doublet because of $\mid \alpha \rangle$ and $\mid \beta \rangle$ states of M spin only, while that of $\mid \beta \rangle$ domain is another doublet in a different cross section of the spectra. The scalar coupling $J_{AM}$ can be extracted from any of the and domain transitions while the relative displacements of the two doublets between the two domains at the two chemical shifts provides the magnitude and sign of the scalar coupling $J_{AX}$ relative to the coupling $J_{MX}$. Similar result is obtained for zero quantum studies on AMX spin system. The proposed technique is discussed theoretically using product operator approach. The new spin state selective double quantum J-resolved sequence has also been developed. The methodology is confirmed experimentally on a homonuclear weakly coupled three spin system and applied to two different heteronuclear five spin systems.

Item Type: | Journal Article |
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Related URLs: | |

Additional Information: | Copyright of this article belongs to American Institute of Physics. |

Department/Centre: | Division of Chemical Sciences > Solid State & Structural Chemistry Unit |

Date Deposited: | 09 Jun 2008 |

Last Modified: | 19 Sep 2010 04:45 |

URI: | http://eprints.iisc.ernet.in/id/eprint/14235 |

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