0000000000769215
AUTHOR
Izabela Grela
2-Acylamino- and 2,4-bis(acylamino)pyrimidines as supramolecular synthons analysed by multiple non-covalent interactions. DFT, X-ray diffraction, and NMR spectral studies
Intermolecular interactions of ten 2-acylamino and 2,4-bis(acylamino)pyrimidines (7 of which are previously unknown) have been investigated by X-ray structural, quantum chemical (DFT), and NMR spectral methods. Especially the concentration dependencies of the (1)H NMR chemical shifts and titrations with other molecules capable of multiple hydrogen bonding provided useful information regarding their association via triple or quadruple hydrogen bonding, which is controlled by the conformational preferences of 2-acylamino- and 2,4-bis(acylamino)pyrimidines. On comparison of the properties of 2-acylamino- and 2,4-bis(acylamino)pyrimidines with the corresponding pyridines, an additional nitrogen…
CCDC 841777: Experimental Crystal Structure Determination
Related Article: Borys Ośmiałowski , Erkki Kolehmainen , Satu Ikonen , Arto Valkonen , Adam Kwiatkowski , Izabela Grela , and Esa Haapaniemi|2012|J.Org.Chem.|77|9609|doi:10.1021/jo301643z
CCDC 841780: Experimental Crystal Structure Determination
Related Article: Borys Ośmiałowski , Erkki Kolehmainen , Satu Ikonen , Arto Valkonen , Adam Kwiatkowski , Izabela Grela , and Esa Haapaniemi|2012|J.Org.Chem.|77|9609|doi:10.1021/jo301643z