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Experimental (FT-IR and FT-RS) and theoretical (QC-DFT) studies of vibrational modes and molecular structure of new low-temperature phases of $[Ru(NH_{3})_{6}](BF_{4})_{3}$ and $[Ru(NH_{3})_{6}](ClO_{4})_{3}$
Experimental (FT-IR and FT-RS) and theoretical (QC-DFT) studies of vibrational modes and molecular structure of new low-temperature phases of $[Ru(NH_{3})_{6}](BF_{4})_{3}$ and $[Ru(NH_{3})_{6}](ClO_{4})_{3}$
Experimental (FT-IR and FT-RS) and theoretical (QC-DFT) studies of vibrational modes and molecular structure of new low-temperature phases of $[Ru(NH_{3})_{6}](BF_{4})_{3}$ and $[Ru(NH_{3})_{6}](ClO_{4})_{3}$
pl
dc.type
JournalArticle
pl
dc.description.physical
132-141
pl
dc.abstract.en
Vibrational spectra of [Ru(NH
3
)
6
](BF
4
)
3
and [Ru(NH
3
)
6
](ClO
4
)
3
in their novel low-temperature solid
phases were recorded using FT-IR and FT-RS. Quantum chemical calculations of molecular structure
and vibrational modes were made separately for BF
4
;
ClO
4
and
½
Ru
ð
NH
3
Þ
6
3
þ
ions. The harmonic vibra-
tional frequencies and the related IR and RS bands intensities and activities, respectively, were simulated
at the B3LYP/6-311+G(d) and B3LYP/LANL2TZ(f)/6-311+G(d,p) levels of the DFT. Full interpretation of the
vibrational spectra has been carried out with the aid of the normal coordinate analysis. The assignments
of the vibrational modes were based on the potential energy distribution data, using the MOLVIB pro-
gram. The calculated Ru–N stretching frequencies are too low, in comparison to experiment, which indi-
cates that B3LYP method underestimates the Ru–N bond strength. Some values of calculated and
measured (obtained from X-ray) bond lengths and angles were also compared. Conclusions about possi-
ble interactions inside and between the complex ions were drawn.
pl
dc.subject.en
ionic coordination compounds
pl
dc.subject.en
hexaammineruthenium(III) tetrafluoroborate and chlorate(VII)
pl
dc.subject.en
potential energy distribution
pl
dc.subject.en
X-ray single crystal diffraction
pl
dc.subject.en
normal coordinate analysis
pl
dc.subject.en
density functional theory
pl
dc.description.volume
98
pl
dc.description.points
25
pl
dc.identifier.doi
10.1016/j.saa.2012.08.021
pl
dc.identifier.eissn
1873-3557
pl
dc.title.journal
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
pl
dc.language.container
eng
pl
dc.affiliation
Wydział Chemii : Zakład Fizyki Chemicznej
pl
dc.subtype
Article
pl
dc.rights.original
bez licencji
pl
.pointsMNiSW
[2012 A]: 25
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