Open AccessTheoretical and Experimental Study for New Titanium Metal Complexes in Biophysical Applications
Author(s) -
Ali S. Hasan,
Mohammed Akraa,
Salim J. Abbas
Publication year - 2019
Publication title -
xi'nan jiaotong daxue xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.308
H-Index - 21
ISSN - 0258-2724
DOI - 10.35741/issn.0258-2724.54.6.35
Subject(s) - titanium , molecule , metal , nanotechnology , materials science , electronic structure , transition metal , scanning electron microscope , chemical vapor deposition , chemical physics , chemistry , computational chemistry , organic chemistry , metallurgy , catalysis , composite material
In this research, new titanium metal complexes were designed and prepared for use in biophysical applications, because titanium is biocompatible (non-toxic and accepted by the body). New models of TiMC were designed and prepared by DFT/B3LYP method with SDD base sets and chemical vapor deposition technology, respectively. Structural, electronic transitions, and surface morphology properties were calculated by Gaussian 09 program package, XRD and SEM. The optimized structures for molecules under study have been found in great concurrence with empirical information. The results showed that these complexes have an electronic transition, UV-Vis spectrum, low band gaps, low chemical potential and are softer, can easily interact with enzymes because the enzymes are big soft molecules. The present study is aimed at investigating the effect of TiMC in Biophysics. Moreover, we used an orbital analysis, counting the 3-D electron density and electrostatic potential surfaces to find out the possible orbital hybridization for molecules, thus determining the biological effectiveness of the molecules under study.