Computational investigation of Urea and Nickel interaction

Authors

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