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Curiously, attempts to synthesize 5 at temperatures lower than 90°C gave mixtures of 2, 5, and 7.
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DFT calculations were carried out with the ADF program by using a triple-ζ-quality basis set augmented with one set of polarization functions (TZP) for all the atoms. The 1s22s22p6 core electrons of Ti, Zn, and Si, and the 1s2 electrons of C and N, were treated by a frozen-core approximation. Scalar relativistic effects were taken into account using the zero-order regular approximation ZORA, See the Supporting Information for further details
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