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FT-IR and Raman spectroscopic and quantum chemical investigations of some metal halide complexes of 1-phenylpiperazine

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F12%3A43883681" target="_blank" >RIV/60076658:12310/12:43883681 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1016/j.saa.2011.12.020" target="_blank" >http://dx.doi.org/10.1016/j.saa.2011.12.020</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.saa.2011.12.020" target="_blank" >10.1016/j.saa.2011.12.020</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    FT-IR and Raman spectroscopic and quantum chemical investigations of some metal halide complexes of 1-phenylpiperazine

  • Original language description

    New metal halide complexes in the form of M(pp)(2)Cl-2 (where pp = 1-phenylpiperazine and M = Pd or Hg) have been prepared for the first time and their FT-IR and FT-Raman spectra are reported in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the present compounds are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with Lanl2dz basis set.Furthermore, reliable vibrational assignments made on the basis of potential energy distribution (PED) were calculated and the thermodynamics functions, the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of these compoundshave been predicted. According to the results, theoretical values have been successfully compared against experimental data.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    BO - Biophysics

  • OECD FORD branch

Result continuities

  • Project

  • Continuities

    V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Others

  • Publication year

    2012

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy

  • ISSN

    1386-1425

  • e-ISSN

  • Volume of the periodical

    88

  • Issue of the periodical within the volume

    květen

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    12

  • Pages from-to

    144-155

  • UT code for WoS article

    000300869800020

  • EID of the result in the Scopus database