The asymmetry parameter of the electric field gradient tensor of TiCl4 and its complexes studied by NQR nutation spectroscopy
Authors:
- O.Kh. Poleshchuk,
- Boleslaw Nogaj,
- Jolanta Natalia Latosińska,
- A. Glaser,
- Michał Ostafin
Abstract
Nuclear Quadrupole Resonance (NQR) Nutation Spectroscopy studies and INDO calculations of the electronic structure of TiCl4 and its complexes have been performed. An explanation of the changes of the NQR frequencies and asymmetry parameters upon complex formation have been proposed. The populations of the TiCl4 orbitals have been estimated for different crystallographic structures and compared with the population of the TiCl42CH3CN orbitals. The values of the experimental 35Cl NQR frequencies correlated with the calculated ones. Moreover, there is good agreement between the experimentally determined and calculated nutation spectra asymmetry parameter for TiCl4. The results of the INDO calculations showed that the Ti-Cl bond order decreases upon complex formation and consequently the 35Cl NQR frequencies decrease and the asymmetry parameter increases. On the basis of the results of the quantum chemical calculations the population of the 3pπ chlorine orbital decreases when the molecular structure changes from TiCl4 (Td) to TiCl4 (D(4h)). The electron density transfer from the pπ orbital of the chlorine atom to the dπ orbital of the Ti atom decreases due to complex formation. It was found that the INDO method is suitable for determining the electron distribution in TiCl4 and its complexes.
- Record ID
- UAM05e5a910b3524e619b5f74c73b2bbbaa
- Author
- Journal series
- Journal of Molecular Structure, ISSN 0022-2860
- Issue year
- 1997
- Vol
- 415
- Pages
- 153-156
- ASJC Classification
- ; ; ;
- DOI
- DOI:10.1016/S0022-2860(97)00094-X Opening in a new tab
- Language
- (en) English
- Score (nominal)
- 0
- Score source
- journalList
- Publication indicators
- = 4; = 4; : 1999 = 0.860; : 2006 (2 years) = 1.495 - 2007 (5 years) =1.497
- Uniform Resource Identifier
- https://researchportal.amu.edu.pl/info/article/UAM05e5a910b3524e619b5f74c73b2bbbaa/
- URN
urn:amu-prod:UAM05e5a910b3524e619b5f74c73b2bbbaa
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or PerishOpening in a new tab system.