Electronic Supplementary Information for Dalton Transactions
Paper b202127g
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Crystal structure data
(CIF format, )
Fig. S1
1
H NMR spectrum of 5-morpholinomethyl-2-thiouracil
(JPEG format, )
Fig. S2
13
C NMR spectrum of 5-morpholinomethyl-2-thiouracil
(JPEG format, )
Fig. S3
Mass spectrum of 5-morpholinomethyl-2-thiouracil
(JPEG format, )
Fig. S4
IR spectrum of CoCl
2
·5-morpholinomethyl-2-thiouracil
(JPEG format, )
Fig. S5
IR spectrum of CoBr
2
·5-morpholinomethyl-2-thiouracil
(JPEG format, )
Fig. S6
IR spectrum of CoI
2
·5-morpholinomethyl-2-thiouracil·2H
2
O
(JPEG format, )
Fig. S7
1
H NMR spectrum of ZnCl
2
·5-morpholinomethyl-2-thiouracil·H
2
O
(JPEG format, )
Fig. S8
Thermogram of 5-morpholinomethyl-2-thiouracil
(JPEG format, )
Fig. S9
Thermogram of ZnCl
2
·5-morpholinomethyl-2-thiouracil·H
2
O
(JPEG format, )
Table S1
Comparison of the bond lengths of thiouracil derivatives and MMTU
(DOC format, )
Table S2
Least-squares plane
(DOC format, )
Table S3
Hydrogen bond distances for MMTU
(DOC format, )
Table S4
Results of the PM3 calculation for MMTU
(DOC format, )
Table S5
Eigen values for the M.O. levels of MMTU using the PM3 Hamiltonian
(DOC format, )
Table S6
Atomic orbital electron populations of MMTU using the PM3 Hamiltonian
(DOC format, )
Table S7
Bonding contribution of each M.O. of MMTU
(DOC format, )
Table S8
Dipole, point charge and hybrid values for MMTU
(DOC format, )
Table S9
Net atomic charges and dipole contributions for MMTU
(DOC format, )
