Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone–ferric complex: DFT study

Polyhedron ◽  
2016 ◽  
Vol 117 ◽  
pp. 623-627 ◽  
Author(s):  
Sadegh Kaviani ◽  
Mohammad Izadyar ◽  
Mohammad Reza Housaindokht
Keyword(s):  
Molecular Structure ◽  
Ir Spectra ◽  
Spin State ◽  
Quantum Chemical ◽  
Chemical Reactivity ◽  
Binding Energies ◽  
Dft Study ◽  
Reactivity Indices

scholarly journals VIBRATION SPECTRUM AND MOLECULAR STRUCTURE OF 3-AMINOPHTHALIMIDE BY IR SPECTROSCOPY AND QUANTUM-CHEMICAL CALCULATION

2018 ◽  
Vol 59 (3) ◽  
pp. 35
Author(s):  
Denis S. Savelyev ◽  
Mikhail K. Islyaikin ◽  
Georgiy V. Girichev
Keyword(s):  
Molecular Structure ◽  
Ir Spectroscopy ◽  
Ir Spectra ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Vibration Spectrum ◽  
Low Frequency ◽  
Chemical Calculation ◽  
Chemical Methods ◽  
Quantum Chemical Methods

The IR spectra of solid 3-aminophthalimide (3-AF) were obtained and interpreted. Quantum-chemical calculations of vibration spectra were performed at different theory levels. Comparison of experimental and calculated IR spectra shows a variability of quantum chemical methods in predicting vibration spectrum in low-frequency field and fine features of geometric structure of the molecule of 3-AF.

scholarly journals Спин-зависимые колебательные спектры эндоэдрального металлофуллерена Gd@C-=SUB=-60-=/SUB=-

2019 ◽  
Vol 127 (11) ◽  
pp. 752
Author(s):  
А.В. Крисилов ◽  
И.В. Нечаев ◽  
В.Е. Чернов ◽  
Б.А. Зон
Keyword(s):  
Ir Spectra ◽  
Spin State ◽  
Vibrational Spectra ◽  
Ir Spectrum ◽  
Quantum Chemical ◽  
Spin States ◽  
Molecular Symmetry ◽  
Spin Dependence ◽  
Quantum Informatics ◽  
State Changes

We perform quantum chemical calculations of structures and IR spectra for endofullerene Gd@C60 in different spin states. It was found that the IR spectrum of endofullerenes Gd@C60 contains many lines in the range of 10-1540 cm−1. The frequencies and intensities of the IR lines of Gd@C60 depend on the spin state and molecular symmetry of the endofullerene. The frequencies of the coupled “metal-cage’’ vibrations lie in the range of 10¬–160 cm−1 and change significantly when the spin state changes. The spin dependence of the vibrational spectra opens up opportunities for monitoring the spin state of endofullerene by measuring the IR line frequencies, which is important for nanoelectronics and quantum Informatics

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