Publication: Structural and spectroscopic properties of metal complexes with ruhemann’s purple compounds calculated using density functional theory
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Issued Date
2019
Resource Type
File Type
application/pdf
ISSN
10139826
Other identifier(s)
2-s2.0-85079882491
Rights Holder(s)
Scopus
Bibliographic Citation
Key Engineering Materials. Vol 824 KEM, (2019), p.204-211
Suggested Citation
Promkatkaew M., Boonsri P., Hannongbua S. Structural and spectroscopic properties of metal complexes with ruhemann’s purple compounds calculated using density functional theory. Key Engineering Materials. Vol 824 KEM, (2019), p.204-211. doi:10.4028/www.scientific.net/KEM.824.204 Retrieved from: https://hdl.handle.net/20.500.14740/5654
Author(s)
Abstract
Structural and spectroscopic properties of Ruhemann’s purple (RP) and its transition metal coordination complexes were calculated using theoretical chemistry techniques. The obtained information described RP and its coordination complexes with the transition metal ions [Cr(II), Mn(II), Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II)]. The procedures involved calculations of what are called density functional theory (DFT) and time-dependent DFT (TD-DFT). These methods optimized what is called, in the codes of theoretical chemistry, the hybrid density B3LYP function employing the 6‐311++G(d,p) and LANL2DZ basis sets. The RP geometries, bond lengths, angles, quantum chemical parameters, and excitation spectra indicate that the RP is well able to coordinate with a transition element ion. Then the correlation of these theoretical results with experimental observations provides a detailed description of the structural and spectroscopic properties of RP compounds. The inclusion of solvent effects causes a blue shift in all theoretical excitation spectra. In summary, this work leads to an understanding of the characteristics of transition metal complexes with Ruhemann’s purple. These materials can be applied in forensic chemistry as reagents in developing latent fingerprints. © 2019 Trans Tech Publications Ltd, Switzerland.
Subject(s)
Blue shift
Cadmium compounds
Chromium compounds
Cobalt compounds
Coordination reactions
Copper compounds
Excited states
Iron compounds
Manganese compounds
Mercury compounds
Metal complexes
Metal ions
Nickel compounds
Quantum chemistry
Solvents
Transition metals
Zinc compounds
Coordination complex
Excitation spectrum
Ninhydrin
Quantum chemical parameters
Spectroscopic property
Theoretical chemistry
Time-dependent DFT
Transition metal coordination complex
Density functional theory
Cadmium compounds
Chromium compounds
Cobalt compounds
Coordination reactions
Copper compounds
Excited states
Iron compounds
Manganese compounds
Mercury compounds
Metal complexes
Metal ions
Nickel compounds
Quantum chemistry
Solvents
Transition metals
Zinc compounds
Coordination complex
Excitation spectrum
Ninhydrin
Quantum chemical parameters
Spectroscopic property
Theoretical chemistry
Time-dependent DFT
Transition metal coordination complex
Density functional theory