Computational investigation of Urea and Nickel interaction

Authors

Dominic Guaña Department of Physical Sciences, Philippine Normal University
Rebecca Nueva España Department of Physical Sciences, Philippine Normal University
Leticia Catris Department of Physical Sciences, Philippine Normal University

Abstract

This paper investigated the interaction of urea and nickel using Density Functional Theory at B3LYP/TZV (d, p) level. Comparing the calculated structure of urea with an ab initio-experimentally determined geometry revealed a difference of within 4% in the bond lengths and bond angles. Visualizing its electrostatic potential map revealed a highest negative charge distribution around the oxygen atom and a highest positive charge distribution around the amino group. Energy calculation at different angular position of nickel with respect to the oxygen atom revealed a lowest minimum near the amino group. Likewise performing the same method with respect to atom N3 of the amino group revealed a lowest minimum near the oxygen atom. This resulted to a position most stable at 400 pm, 260° in the XZ plane of N3 which also at 363.486 pm, a(NiOC) at 111.384° and d(NiOCN3) at -13.157° of the oxygen atom.

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Issue

2011: Proceedings of the 29th Samahang Pisika ng Pilipinas National Physics Congress

Article ID

SPP2011-PA-16

Section

Poster Session PA

Published

2011-10-24

How to Cite

[1]

D Guaña, R Nueva España, and L Catris, Computational investigation of Urea and Nickel interaction, Proceedings of the Samahang Pisika ng Pilipinas 29, SPP2011-PA-16 (2011). URL: https://proceedings.spp-online.org/article/view/SPP2011-PA-16.