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TRANSCRIPT
Thermal behaviour of glycolic acid, sodium glycolate and its compounds with some
bivalent transition metal ions in the solid-state
A. L. C. S do Nascimento1, J. A. Teixeira1, W. D. G. Nunes1, D. J. C. Gomes2, O. Treu-
Filho1, C. Gaglieri, M. Pivatto4, F. J. Caires1,3, M. Ionashiro1
1Departamento de Química Analítica, Instituto de Química, Universidade Estadual Paulista (UNESP),
Araraquara, SP, Brazil.2Instituto Federal do Piauí, Campus Paulistana, Paulistana, PI, Brazil.3Departamento de Química, Faculdade de Ciências, Universidade Estadual Paulista (UNESP), Bauru, SP,
Brazil.4Instituto de Química, Universidade Federal de Uberlândia (UFU), Uberlândia, MG, Brazil
1Corresponding author. Tel. + 55 (14) 3103-6088E-mail address: [email protected]
203.9475
-MS, 3.4min #203
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Figure S1. HRESIMS spectrum of complex [Mn(gly)2]. The charged complex ion observed was [M – H]–.
207.9423
-MS, 6.2min #370
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Figure S2. HRESIMS spectrum of complex [Co(gly)2]. The charged complex ion observed was [M – H]–.
206.9441
-MS, 10.1min #602
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Figure S3. HRESIMS spectrum of complex [Ni(gly)2]. The charged complex ion observed was [M – H]–.
206.9441
208.9396
210.9377 214.9347 220.9582
-MS, 10.1min #602
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202.5 205.0 207.5 210.0 212.5 215.0 217.5 220.0 m/z
207.9423
208.9446
-MS, 6.2min #370
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204 206 208 210 212 214 216 m/z
203.9475
212.9392
204.9504
205.9456
-MS, 3.4min #203
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202 204 206 208 210 212 214 m/z
212.9472
-MS, 4.7min #279
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Figure S4. HRESIMS spectrum of complex [Cu(gly)2]. The charged complex ion observed was [M]–.
212.9383
-MS, 2.6min #156
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Figure S5. HRESIMS spectrum of complex [Zn(gly)2]. The charged complex ion observed was [M – H]–.
212.9383
214.9351
216.9338
226.9527
-MS, 2.6min #156
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212.9472
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214.9436
215.9444
-MS, 4.7min #279
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Figure S7. Theoretical 3D structure of:the isomers: (a) coordinated by an oxygen of the
carboxylate group and the oxygen of the hydroxyl group and (b) coordinated by oxygen
of the carboxylate group.
Table S1. Theoretical geometry parameters of [MnL2].
[MnL2] Isomer A (trans) Isomer B (cis) Isomer CBond length (Å)Mn1-O2 1.88017
not optimized geometry
1.95978Mn1-O3 1.98052 2.02365Mn1-O4 1.88018 1.97103Mn1-O5 1.98060 2.04105Angles (°)O2-Mn1-O3 83.63 66.15O2-Mn1-O5 95.25 112.03O2-Mn1-O4 148.34 138.33O3-Mn1-O4 95.27 111.76O3-Mn1-O5 175.97 174.38O4-Mn1-O5 83.63 65.73
Figure S8. Theoretical 3D structure of the isomers: (a) and (b) coordinated by an
oxygen of the carboxylate group and the oxygen of the hydroxyl group in trans and cis
configuration, respectively and (c) coordinated by oxygen of the carboxylate group.
Table S2.Theoretical geometry parameters of [CoL2].
[CoL2] Isomer A (trans) Isomer B (cis) Isomer CBond length (Å)Co1-O2 1.85717 2.03370 1.93023Co1-O3 1.94276 1.89301 1.92781Co1-O4 1.85718 1.89297 1.93030Co1-O5 1.94275 2.03341 1.92776Angles (°)O2-Co1-O3 84.94 83.57 68.10O2-Co1-O5 95.35 92.64 111.89O2-Co1-O4 171.02 173.76 179.76O3-Co1-O4 95.37 100.65 111.91O3-Co1-O5 176.23 173.74 179.77O4-Co1-O5 84.93 83.55 68.10
Figura S9. Theoretical 3D structure of the isomers: (a) and (b) coordinated by an
oxygen of the carboxylate group and the oxygen of the hydroxyl group in trans and cis
configuration, respectively and (c) coordinated by oxygen of the carboxylate group.
Table S3. Theoretical geometry parameters of [NiL2].
[NiL2] Isomer A (trans) Isomer B (cis) Isomer CBond length (Å)Ni1-O2 1.84153 1.94123 1.91739Ni1-O3 1.88898 1.83097 1.91364Ni1-O4 1.84147 1.82939 1.91744Ni1-O5 1.88901 1.93571 1.91368Angles (°)O2-Ni1-O3 86.06 86.71 68.50O2-Ni1-O5 94.09 93.88 111.50O2-Ni1-O4 175.75 179.53 179.99O3-Ni1-O4 94.02 92.87 111.50O3-Ni1-O5 176.68 179.00 179.99O4-Ni1-O5 86.07 86.55 68.50
Figure S10. Theoretical 3D structure of the isomers: (a) and (b) coordinated by an
oxygen of the carboxylate group and the oxygen of the hydroxyl group in trans and cis
configuration, respectively and (c) coordinated by oxygen of the carboxylate group.
Table S4. Theoretical geometry parameters of [CuL2].
[CuL2] Isomer A (trans) Isomer B (cis) Isomer CBond length (Å)Cu1-O2 1.84538 2.03370 2.00964Cu1-O3 1.97927 1.89301 1.99930Cu1-O4 1.84455 1.89297 2.00956Cu1-O5 1.97845 2.03341 1.99925Angles (°)O2-Cu1-O3 85.68 83.57 65.76O2-Cu1-O5 92.27 92.64 114.23O2-Cu1-O4 130.39 173.76 179.80O3-Cu1-O4 93.30 100.65 114.25O3-Cu1-O5 176.53 173.74 179.64O4-Cu1-O5 85.88 83.55 65.76
Figure S11. Theoretical 3D structure of the isomers: (a) coordinated by an oxygen of
the carboxylate group and the oxygen of the hydroxyl group in trans configuration and
(b) coordinated by oxygen of the carboxylate group.
Table S5. Theoretical geometry parameters of [ZnL2].
[ZnL2] Isomer A (trans) Isomer B (cis) Isomer CBond length (Å)Zn1-O2 1.88860
not optimized geometry
2.03618Zn1-O3 2.11262 2.06929Zn1-O4 1.88858 2.06913Zn1-O5 2.11264 2.0368Angles (°)O2-Zn1-O3 82.23 64.62O2-Zn1-O5 110.93 138.13O2-Zn1-O4 153.94 135.60O3-Zn1-O4 110.93 132.82O3-Zn1-O5 121.05 135.63O4-Zn1-O5 82.23 64.62