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. 2020 Dec 2;27(1):316–325. doi: 10.1002/chem.202003143

Table 1.

Scalar coupling constants (cf. Figure S1) and optimal 1H→77Se transfer delays (cf. Figure S2) for SeDG and different polarisation transfer schemes.

SeDG signal

H1

H2

H3

H4

3 J H,H′ [Hz]

10.0

10.0/9.45

9.45/3.4

3.4/1.0

n J H,Se [Hz]

7.0 (n=2)

7.4 (n=3)

0 (n=4)

3.2 (n=5)

Δ calc [ms][a]

71.4

67.6

156

Δ opt [ms][b]

70

>100

85

>100

Δ opt,HeHaHa [ms][c]

70

80

100

140

Δ opt,selHeHaHa [ms][d]

100

Δ calc,selHeHaHa [ms][e]

101

[a] Theoretical transfer delay Δ calc = 1/(2⋅n J H,Se) in the absence of competing couplings and relaxation. [b] Optimal transfer delay for the 1H,77Se CPMG‐HSQMBC experiment; duty cycle limitations precluded sampling for Δ > 100 ms. [c] Optimal transfer delay for the broadband 1H,77Se HeHaHa experiment. [d] Optimal transfer delay for the selective H1,77Se HeHaHa experiment. [e] Theoretical transfer delay Δ calc,selHeHaHa = 1/(√2⋅2 J H1,Se) in the absence of HoHaHa.