Stability and Electronic Properties of Urea in Different Arrangements: A DFT-Based Study
AbstractIn this report, the results of the investigations on the stability and the electronic properties of urea in different arrangements are presented. Three types of arrangements of the urea molecules are modelled, namely chain cluster (CC), ribbon cluster (RC), and spherical cluster (SC). In each of these clusters, the sizes of the clusters are increased systematically, hence creating opportunity to understand better the intermolecular interaction of urea crystal. The electronic properties in terms of molecular orbital and electrostatic potential are also studied in this work. Using model chemistry BP86/DEF2-TZVP as implemented in Gaussian 09, together with a few energy-improving schemes, it was found that the CC has the most stable molecule arrangement, in agreement with the previous studies. RC and SC, on the other hand, have weaker intermolecular interactions. The MO and ESP studies show that the existence of the reactive sites may be connected to the relative stability between these three clusters.
Copyright (c) 2018 Nur Najwa Alyani Mohd Nabil, Ainita Rozati Mohd Zabidi, Nor Ain Fathihah Abdullah, Lee Sin Ang
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