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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 compounds have been predicted. According to the results, theoretical values have been successfully compared against experimental data. 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 compounds have been predicted. According to the results, theoretical values have been successfully compared against experimental data. (en)
Title	FT-IR and Raman spectroscopic and quantum chemical investigations of some metal halide complexes of 1-phenylpiperazine FT-IR and Raman spectroscopic and quantum chemical investigations of some metal halide complexes of 1-phenylpiperazine (en)
skos:prefLabel	FT-IR and Raman spectroscopic and quantum chemical investigations of some metal halide complexes of 1-phenylpiperazine FT-IR and Raman spectroscopic and quantum chemical investigations of some metal halide complexes of 1-phenylpiperazine (en)
skos:notation	RIV/60076658:12310/12:43883681!RIV13-MSM-12310___
http://linked.open...avai/riv/aktivita	V
http://linked.open...avai/riv/aktivity	V
http://linked.open...iv/cisloPeriodika	květen
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Kesan, Gürkan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	137338
http://linked.open...ai/riv/idVysledku	RIV/60076658:12310/12:43883681
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Vibrational spectra; Halide complexes; CD; LIGANDS; INFRARED-SPECTRA; PALLADIUM(II) COMPLEXES; CONFORMATIONAL STABILITY; MOLECULAR CALCULATIONS; VIBRATIONAL ASSIGNMENT; DENSITY-FUNCTIONAL THEORY; AB-INITIO CALCULATIONS; EFFECTIVE CORE POTENTIALS (en)
http://linked.open.../riv/klicoveSlovo	AB-INITIO CALCULATIONS Vibrational spectra INFRARED-SPECTRA DENSITY-FUNCTIONAL THEORY MOLECULAR CALCULATIONS CD CONFORMATIONAL STABILITY EFFECTIVE CORE POTENTIALS Halide complexes LIGANDS PALLADIUM(II) COMPLEXES VIBRATIONAL ASSIGNMENT
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[293B5DFF65B0]
http://linked.open...i/riv/nazevZdroje	Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	88
http://linked.open...iv/tvurceVysledku	Kesan, Gürkan Alver, Ozgur Baglayan, Ozge Parlak, Cemal Senyel, Mustafa
http://linked.open...ain/vavai/riv/wos	000300869800020
issn	1386-1425
number of pages	12 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.saa.2011.12.020
http://localhost/t...ganizacniJednotka	12310

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