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Hi, does anybody know 1H-79Br coupling constants? I found in literature only 13C-79Br coupling constants! Thank you, Marijana

asked Nov 13 '14 at 01:27

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gugica
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I don't have any idea of values, but I would expect them to be difficult to measure - in nonsymmetrical molecules the relaxation of 79Br is very fast - I guess the C-Br coupling constants have mainly been measured via relaxation effects?

What do you need the coupling constants for?

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answered Dec 05 '14 at 11:33

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Pete Gierth
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There was, dark time over my head, when I was young and full of hope. I was trying to obtain some usable data by Br NMR measurments. It was some case of complex Br(-) and dirhodium (II) compound. Two weeks of reading, calibration, reading, and so on, resulted in one broad (c.a. 400 pm) peak :) - Arkadiusz Leniak (Dec 06 '14 at 17:14)

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I've started DFT calculation of bromobenzene to obtain this C-Br coupling constants. I don't know when it'll be finished (quite massive queue on calculation cluster). When I'll have some values, I'm going to post it here.

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answered Dec 06 '14 at 09:44

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Arkadiusz Leniak
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Here is pdf with values of coupling constants (57Br & 58Br) nJ(Br-C) and nJ(Br-H) for a few simple molecules. All data comes from DFT calculation.

http://1drv.ms/15WKLz9

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answered Dec 07 '14 at 02:28

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Arkadiusz Leniak
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Asked: Nov 13 '14 at 01:27

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Last updated: Dec 07 '14 at 02:28

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