请教高手

jeffzhao

    我是个核磁新手，最近在解析化合物构型的时候遇到一个棘手问题，需要对1JCH碳氢一键耦合常数进行测定与理论值比较，请教核磁高手们，常用的测量一键耦合常数的方法有哪些呢？急！！！

celan

Stereochemical dependence of NMR geminal spin-spin coupling constants.
Magnetic resonance in chemistry : MRC 2009;47(2):113-20.
In this work it was sought to explore the versatility of geminal spin-spin coupling constants, (2)J(XY) SSCCs, as probes for stereochemical studies. A set of compounds, where their experimental (2)J(XY) SSCCs through the X-C-Y molecular fragment are predicted to be sensitive to hyperconjugative interactions involving either bonding or antibonding orbitals containing the C carbon atom ('coupling pathway'), were analyzed. SSCC calculations were performed for some selected examples using the second order polarization propagator approximation (SOPPA) method or within the DFT-B3LYP framework. Hyperconjugative interactions were calculated within the Natural Bond Orbital (NBO) approach. Results are condensed in two qualitative rules: Rule I(M)-hyperconjugative interactions transferring charge into the coupling pathway yield a positive increase to the Fermi contact (FC), contribution to (2)K(XY) reduced spin-spin coupling constants (RSSCC), and Rule II(M)-hyperconjugative interactions transferring charge from the coupling pathway yield a negative increase to the FC contribution to (2)K(XY) RSSCC

celan

Density functionals for calculating NMR ¹J_CH coupling constants in electron-rich systems

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5 O& i, I* @ P

; U3 |5 F) i2 Y( j8 C# N5 n) ~: Y. e- T6 {

Chemical Physics Letters Volume 454, Issues 1-3, 10 March 2008, Pages 129-132

jeffzhao

谢谢指教！！！