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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

—

Návaznosti

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy

ISSN

1386-1425

e-ISSN

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Svazek periodika

88

Číslo periodika v rámci svazku

květen

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

144-155

Kód UT WoS článku

000300869800020

EID výsledku v databázi Scopus

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