Rational design of an unusual 2D-MOF based on Cu(I) and 4-hydroxypyrimidine-5-carbonitrile as linker with conductive capabilities: a theoretical approach based on high-pressure XRD García Valdivia, Antonio A. Romero, Francisco J. Morales Santos, Diego Pedro Mota Ávila, Antonio José Salmerón Escobar, Francisco Javier Rivadeneyra Torres, Almudena Rodríguez Diéguez, Antonio Herein, we present, for the first time, a 2D-MOF based on copper and 4-hydroxypyrimidine-5-carbonitrile as the linker. Each MOF layer is perfectly flat and neutral, as is the case for graphene. High pressure X-ray diffraction measurements reveal that this layered structure can be modulated between 3.01 to 2.78 Å interlayer separation, with an evident piezochromism and varying conductive properties. An analysis of the band structure indicates that this material is conductive along different directions depending on the application of pressure or H doping. These results pave the way for the development of novel layered materials with tunable and efficient properties for pressure-based sensors. 2020-09-29T12:42:39Z 2020-09-29T12:42:39Z 2020 info:eu-repo/semantics/article García-Valdivia, A. A., Romero, F. J., Cepeda, J., Morales, D. P., Casati, N., Mota, A. J., ... & Rivadeneyra, A. (2020). Rational design of an unusual 2D-MOF based on Cu (i) and 4-hydroxypyrimidine-5-carbonitrile as linker with conductive capabilities: a theoretical approach based on high-pressure XRD. Chemical Communications, 56(66), 9473-9476. [DOI: 10.1039/d0cc03564e] http://hdl.handle.net/10481/63620 10.1039/d0cc03564e eng http://creativecommons.org/licenses/by-nc/3.0/es/ info:eu-repo/semantics/openAccess Atribución-NoComercial 3.0 España Royal Society of Chemistry