0000000001311560
AUTHOR
Ewelina Kozubek
Theoretical Multipolar Atom Model Transfer in Nitro-Derivatives of N-Methylaniline
The nitroanilines are an example of compounds in which the coexistence of electron-rich and electron-deficient substituents, connected through a conjugated π-electronic system, makes their molecular second-order hyperpolarizability and second-harmonic generation efficiency particularly high. This property makes them extremely interesting from the point of view of charge density distribution analysis. The electron density of three isomeric molecules, i.e., N-methyl-2-nitroaniline, N-methyl-3-nitroaniline, and N-methyl-4-nitroaniline, was calculated theoretically through the multipolar atom model transfer. Two types of refinement models, i.e., multipolar atom model (MAM) and independent atom …
CCDC 992622: Experimental Crystal Structure Determination
Related Article: Katarzyna Gajda, Zdzisław Daszkiewicz, Ewelina Kozubek, Krzysztof Ejsmont, Bartosz Zarychta|2014|Cryst.Growth Des.|14|5737|doi:10.1021/cg500984p
CCDC 988567: Experimental Crystal Structure Determination
Related Article: Katarzyna Gajda, Zdzisław Daszkiewicz, Ewelina Kozubek, Krzysztof Ejsmont, Bartosz Zarychta|2014|Cryst.Growth Des.|14|5737|doi:10.1021/cg500984p
CCDC 988568: Experimental Crystal Structure Determination
Related Article: Katarzyna Gajda, Zdzisław Daszkiewicz, Ewelina Kozubek, Krzysztof Ejsmont, Bartosz Zarychta|2014|Cryst.Growth Des.|14|5737|doi:10.1021/cg500984p