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. 2016 Oct 6;8(2):1269–1281. doi: 10.1039/c6sc03445d

Table 3. ONIOM(B97-D:PM6) results for platinated MeGua and Xan bound to NCp7 model. NPA charges of hydrogen bond donors (q D) and acceptors (q A), distances and WBI values for the hydrogen bonded pairs.

Donor q D (e) Acceptor q A (e) d, Å ΔE d→a (kcal mol–1) WBI
NCp7-[Pt(NH 3 ) 3 (9-MeGua)] 2+ native A
MeGau C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.712 W37 BB N–H 0.407 2.08 6.44 0.025
G35 BB C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.779 MeGua N1–H 0.462 1.88 12.26 0.044
G35 BB C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.779 MeGau NH2–Ha 0.432 1.93 10.47 0.039
Q45 SC C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.745 MeGau NH2–Hb 0.435 1.92 12.32 0.048
M46 SC S 0.065 Pt–NH3 N–H 0.435 2.21 13.63 0.084
MeGau C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.712 M46 BB N–H 0.400 2.39 1.25 0.008
MeGau C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.712 M46 SC C–H 0.211 2.20 1.59 0.005
MeGau C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.712 Pt–NH3 N–H 0.444 2.46 0.58 0.005
 
NCp7-[Pt(NH 3 ) 3 (9-MeGua)] 2+ B
MeGau N3 –0.627 M46 SC N–H 0.411 2.26 4.63 0.018
K34 BB C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.736 MeGau NH2–Ha 0.441 1.88 14.41 0.050
K34 BB C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.736 MeGua N1–H 0.461 2.32 2.45 0.012
G35 BB C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.694 MeGau NH2–Hb 0.436 2.47 0.94 0.004
Q45 SC C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.750 Pt–NH3 N–H 0.466 1.84 17.69 0.053
MeGau C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.731 R32 SC N–H 0.430 1.82 16.26 0.058
MeGau C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.731 Pt–NH3 N–H 0.451 1.90 10.77 0.043
 
NCp7-[Pt(NH 3 ) 3 (7-MeGua)] 2+ B
MeGau C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.679 R32 SC N–H 0.437 1.80 17.19 0.059
K34 BB C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.732 MeGau N1–H 0.465 2.09 6.04 0.041
K34 BB C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.732 MeGau NH2–Ha 0.436 2.21 4.44 0.020
W37 BB N –0.727 MeGau NH2–Hb 0.426 2.35 3.65 0.016
M46 SC S 0.056 Pt–NH3 N–H 0.421 2.22 17.23 0.082
M46 SC S 0.056 Pt–NH3 N–H 0.424 2.39 7.75 0.051
MeGau N3 –0.641 Pt–NH3 N–H 0.449 2.38 1.70 0.013
 
NCp7-[Pt(NH 3 ) 3 (Xan)] 2+
Xan C6 Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.687 M46 SC N–H 0.419 2.04 6.34 0.023
Xan C6 Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.687 W37 BB N–H 0.413 2.02 7.42 0.024
G35 BB C Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.762 Xan N1–H 0.483 1.91 12.41 0.040
M46 SC S 0.077 Pt–NH3 N–H 0.423 2.20 13.81 0.084
M46 SC S 0.077 Pt–NH3 N–H 0.412 2.09 16.21 0.116
Xan C2 Created by potrace 1.16, written by Peter Selinger 2001-2019 O –0.653 R32 SC N–H 0.442 1.94 7.80 0.023