Influence of Solvent and Electric Field on the Structure and IR, {sup 31}P NMR Spectroscopic Properties of a Titanocene–Benzyne Complex

Journal Article · Sun Jul 15 00:00:00 EDT 2018 · Journal of Applied Spectroscopy

DOI:https://doi.org/10.1007/S10812-018-0683-8· OSTI ID:22809962

Rezazadeh, M. ^[1]; Jamehbozorgi, S. ^[2]

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1. Arak branch, Islamic Azad University, Department of Chemistry (Iran, Islamic Republic of)
2. Hamedan Branch, Islamic Azad University, Department of Chemistry (Iran, Islamic Republic of)

The effect of solvent on the structural, frontier orbital energies, global density-based descriptors, vibrational frequencies, and {sup 31}P NMR chemical shifts was examined for the syn-Cp{sub 2}Ti(η{sup 2}-C{sub 6}H{sub 4}-2-OMe)(PMe{sub 3}) 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 (KBM) equation. 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.

• OSTI ID: 22809962
• Journal Information: Journal of Applied Spectroscopy, Vol. 85, Issue 3; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9037
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CHEMICAL SHIFT
DENSITY
ELECTRIC FIELDS
HARDNESS
NUCLEAR MAGNETIC RESONANCE
PHOSPHORUS 31