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Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
Published on: November 12, 2016
The effect of hetero-atoms on spin exchange coupling pathways (ECPs): a computational investigation
Suranjan Shil1, Debojit Bhattacharya2,3, Anirban Misra4
1Manipal Centre for Natural Sciences (Centre of Excellence), Manipal Academy of Higher Education, Manipal 576104, Karnataka, India. suranjan.shil@manipal.edu.
Abstract:
The effect of heteroatoms on exchange coupling pathways and the presence of more than one coupling paths are investigated. The lone pairs of sp2-hybridized heteroatoms contribute to aromaticity but do not play any pivotal role in the spin coupling between two spin centers. A conceptual model to describe this behavior of heteroatoms has been introduced, and we name it as the hetero-atom blocking effect. With the occurrence of two π-orbital exchange coupling pathways (ECPs) via bridgehead heteroatoms (B-, N-, O-, or S-), the magnetic exchange coupling constants (J) can be viewed as a signed sum of different individual pathways. The effect of σ-electron coupling is also investigated in this work.
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