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Nuclear quadrupolar coupling constants in the cyanoborohydride ion: T1 measurements and ab initio molecular orbital calculations

✍ Scribed by Glenn H. Penner; Angela R. Custodio

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 427 KB
Volume: 32
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1260320507

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✦ Synopsis

Abstract

The ^11^B and ^2^H spin–lattice relaxation times, T~1~, were measured for sodium cyanoborohydride (BH~3~CN^−^) and sodium cyanoborodeuteride (BD~3~CN^−^) in methanol–ethylene glycol solution as a function of temperature. Both ^11^B and ^2^H T~1~ minima were observed, yielding ^11^B and ^2^H nuclear quadrupolar coupling constants, χ, of 766 and 104 kHz, respectively. Measurement of the ^14^N T~1~ at 300 K gave a χ(^14^N) value of 2.8 MHz. Electric field gradients were calculated using ab initio molecular orbital theory, in order to obtain theoretical ^11^B, ^14^N and ^2^H χ values. The values of 847 kHz, −3.25 MHz and 141 kHz for ^11^B, ^14^N and ^2^H, respectively, are larger than those found in solution.

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