INFLUENCE OF SOLVENT AND ELECTRIC FIELD ON THE STRUCTURE AND IR,31P NMR SPECTROSCOPIC PROPERTIES OF A TITANOCENE-BENZYNE COMPLEX
Abstract
The effect of solvent on the structural, frontier orbital energies, global density-based descriptors, vibrational frequencies, and31P NMR chemical shifts was examined for the syn-Cp2Ti(h2-C6H4-2-OMe)(PMe3) complex by the self-consistent reaction field theory (SCRF) based on the polarizable continuum model (PCM). The studied spectroscopic parameters were correlated with the Kirkwood-Bauer-Magat equation (KBM). Also, the response of the global density-based descriptors (chemical potential and hardness) in the presence of external electric field was studied. EDA, QTAIM, ELF, LOL, and NBO analyses were used for illustration of the Ti-C bond in this complex.
About the Authors
M. . Rezazadeh
Arak branch, Islamic Azad University
Russian Federation
Russian Federation
R. . Ghiasi
East Tehran Branch, Islamic Azad University
Russian Federation
Russian Federation
S. . Jamehbozorgi
Hamedan Branch, Islamic Azad University
Russian Federation
Russian Federation
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Review
For citations:
Rezazadeh M., Ghiasi R., Jamehbozorgi S. INFLUENCE OF SOLVENT AND ELECTRIC FIELD ON THE STRUCTURE AND IR,31P NMR SPECTROSCOPIC PROPERTIES OF A TITANOCENE-BENZYNE COMPLEX. Zhurnal Prikladnoii Spektroskopii. 2018;85(3):513(1)-513(9). (In Russ.)
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