Please use this identifier to cite or link to this item: https://ir.swu.ac.th/jspui/handle/123456789/12623
ชื่อเรื่อง: Structural and spectroscopic properties of metal complexes with ruhemann’s purple compounds calculated using density functional theory
ผู้แต่ง: Promkatkaew M.
Boonsri P.
Hannongbua S.
Keywords: 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
วันที่เผยแพร่: 2019
บทคัดย่อ: 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.
URI: https://ir.swu.ac.th/jspui/handle/123456789/12623
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85079882491&doi=10.4028%2fwww.scientific.net%2fKEM.824.204&partnerID=40&md5=6057324decde25bd600a250358674a32
ISSN: 10139826
Appears in Collections:Scopus 1983-2021

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