Combining Fourier transform nuclear quadrupole resonance (FT-NQR) spectroscopy and mass spectrometry (MS) to study the electronic structure of titanocene dichlorides

0386059 - ÚFCH JH 2013 RIV GB eng J - Článek v odborném periodiku
Kubišta, Jiří - Civiš, Martin - Španěl, Patrik - Civiš, Svatopluk
Combining Fourier transform nuclear quadrupole resonance (FT-NQR) spectroscopy and mass spectrometry (MS) to study the electronic structure of titanocene dichlorides.
Analyst. Roč. 137, č. 6 (2012), s. 1338-1342. ISSN 0003-2654. E-ISSN 1364-5528
Grant CEP: GA ČR GP203/09/P276; GA MPO FR-TI1/130
Institucionální podpora: RVO:61388955
Klíčová slova: terminal alkynes * complexes * titanium
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.969, rok: 2012

A combination of nuclear quadrupole resonance spectroscopy (NQR) and mass spectrometry (MS) has been used to observe trends in electronic structure in three titanocenes: bis(cyclopentadienyl) titanium dichloride (eta(5)-C5H5)(2)TiCl2, bis(pentamethylcyclopentadienyl) titanium dichloride (eta(5)-C-5(CH3)(5))(2)TiCl2 and dimethylsilylene-bridged ansa bis(cyclopentadienyl) titanium dichloride Si(CH3)(2)(eta(5)-C5H5)(2)TiCl2. Using MS, electron ionisation mass spectra of these compounds are presented within the context of the entire homologous series with one to five methyl groups on each cyclopentadienyl ligand. A dedicated NQR spectrometer was constructed for this study with a sensitivity sufficient to precisely determine the NQR resonant frequency of Cl-35 atoms using 3 g samples of these titanocenes. The observed frequencies are thus 11.784, 11.930 and 10.863 MHz at 298 K. The results demonstrate that NQR using a relatively simple apparatus can be used as a sensitive and cost effective probe into the molecular structure of organometallic chlorides, which complements the information inferred from the mass spectra.
Trvalý link: http://hdl.handle.net/11104/0218574