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Nuclear quadrupolar coupling constants in the cyanoborohydride ion: T 1 measurements and ab initio molecular orbital calculations
Author(s) -
Penner Glenn H.,
Custodio Angela R.
Publication year - 1994
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260320507
Subject(s) - chemistry , ab initio , coupling constant , molecular orbital , ab initio quantum chemistry methods , sodium cyanoborohydride , molecular physics , nuclear magnetic resonance , analytical chemistry (journal) , computational chemistry , molecule , atomic physics , physics , organic chemistry , particle physics , chromatography
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.