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
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Result continuities
Project
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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
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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
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