Study of the chelating properties of Ge(OH)2 functionality as metal binding group for Zn2+cation in simplified protease-like environments: a DFT analysis.

Pilar Gema Rodríguez Ortega, Manuel Montejo Gámez, Juan Jesús López González*

Physical and Analytical Chemistry Department, University of Jaén, Campus “Las Lagunillas”, Ed. B3, Jaén, E-23071

Supplementary material

Table 1S. Main geometrical parameters calculated at the M06L/ cc-pVDZ level of theory for the free ligands DHXF, DHXP, DHXDP with X = S(Si), G(Ge). Bond distances in Å.

Bond length (Å) / Free ligands
Gem-silanediolsa
DHSF / DHSP / DHSDP
Si-O(2) / 1.684 / 1.703 / 1.708
Si-O(3) / 1.694 / 1.685 / 1.680
Si-CH2- / 1.882 / 1.872 / 1.888
Si-CH3 / 1.856 / 1.859 / 1.864
Gem-germanediols
DHGF / DHGP / DHGDP
Ge-O(2) / 1.809 / 1.828 / 1.834
Ge-O(3) / 1.814 / 1.804 / 1.800
Ge-CH2- / 1.971 / 1.957 / 1.963
Ge-CH3 / 1.930 / 1.933 / 1.941

aResults taken from ref. [9]

Table 2S. NBO data calculated at the M06L/ cc.pVDZ level for the free gem-diolsHDXF, HDXP, HDXDP with X = S(Si), G(Ge).

Free Ligands
NBO charges / Gem-silanediolsa
DHSF free / DHSP free / DHSDP free
QO / -1.092 / -1.103 / -1.108
QO / -1.092 / -1.097 / -1.098
QSi / 2.136 / 2.151 / 2.178
Gem-germanediols
DHGF free / DHGP free / DHGDP free
QO / -1.056 / -1.074 / -1.055
QO / -1.061 / -1.050 / -1.078
QGe / 2.032 / 2.045 / 2.060

aResults taken from ref. [9].

Table 3S.NBO data calculated at the M06L/ cc.pVDZ level for the free gem-silanediols and the complexes [Zn(Imdz)2R-L]2+ (R = Imdz, COOH and L = DHSF, DHSP, DHSDPwith S=Si).

Complex / [Zn(Imdz)3-OH2]2+
Gem-silanediolsa
DHSF / DHSP / DHSDP
QZn / 1.231 / 1.223 / 1.228
QO / -1.098 / -1.089 / -1.139
QO / -1.091 / -1.097 / -1.085
QSi / 2.142 / 2.166 / 2.188
ΣE(2) kJ/mol / 407.97 / 442.70 / 506.78
Complex / [Zn(Imdz)2COOH-OH2]2+
Gem-silanediolsa
DHSF / DHSP / DHSDP
QZn / 1.229 / 1.229 / 1.228
QO / -1.087 / -1.089 / -1.147
QO / -1.106 / -1.113 / -1.088
QSi / 2.147 / 2.177 / 2.192
ΣE(2) kJ/mol / 666.92 / 676.74 / 692.12

aResults taken from ref. [9].