DFT study of substitution effect on the geometry, IR spectra, spin state and energetic stability of the ferrocenes and their pentaphospholyl analogues

2010 ◽  
Vol 695 (24) ◽  
pp. 2586-2595 ◽  
Author(s):  
Tatyana P. Gryaznova ◽  
Sergey A. Katsyuba ◽  
Vasiliy A. Milyukov ◽  
Oleg G. Sinyashin
Keyword(s):  
Ir Spectra ◽  
Spin State ◽  
Substitution Effect ◽  
Dft Study ◽  
Energetic Stability

DFT study of hydrogen bonding and IR spectra of calix[6]arene

2017 ◽  
Vol 1128 ◽  
pp. 439-447 ◽  
Author(s):  
V.L. Furer ◽  
L.I. Potapova ◽  
V.I. Kovalenko
Keyword(s):  
Hydrogen Bonding ◽  
Ir Spectra ◽  
Dft Study

Conformational in the IR spectra of 1′-hydroxyethyl derivatives of 1,4-benzo-and 5,8-dihydroxy-1,4-naphthoquinones: A DFT study

2009 ◽  
Vol 58 (4) ◽  
pp. 663-674 ◽  
Author(s):  
V. P. Glazunov ◽  
D. V. Berdyshev ◽  
N. D. Pokhilo ◽  
V. F. Anufriev
Keyword(s):  
Ir Spectra ◽  
Dft Study ◽  
Derivatives Of

DFT study of the structure and IR spectra of Gc1 model compound built from cyclotriphosphazene core

2008 ◽  
Vol 875 (1-3) ◽  
pp. 587-593 ◽  
Author(s):  
V.L. Furer ◽  
I.I. Vandyukova ◽  
J.P. Majoral ◽  
A.M. Caminade ◽  
V.I. Kovalenko
Keyword(s):  
Ir Spectra ◽  
Model Compound ◽  
Dft Study

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

scholarly journals Co-Substitution Effect in Room-Temperature Ferromagnetic Oxide Sr3.1Y0.9Co4O10.5

Materials ◽  
2020 ◽  
Vol 13 (10) ◽  
pp. 2301
Author(s):  
Akihiro Tsuruta ◽  
Shuji Kawasaki ◽  
Masashi Mikami ◽  
Yoshiaki Kinemuchi ◽  
Yoshitake Masuda ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Saturation Magnetization ◽  
High Spin ◽  
Spin State ◽  
Room Temperature ◽  
High Spin State ◽  
Substitution Effect ◽  
Co Substitution ◽  
Intermediate Spin ◽  
Intermediate Spin State

We investigated the Co substitution effect for the magnetic properties in room-temperature ferromagnetic oxide Sr3.1Y0.9Co4O10.5. The substituted element (Al and Ga) and low-spin state Co3+, which was changed from a high-spin or intermediate-spin state by Al or Ga substitution, reduced the Curie temperature to even 1.5 times lower than the temperature estimated from a simple dilution effect. Al3+ preferentially substituted for intermediate-spin-state Co3+ in the ferrimagnetic CoO6 layer and deteriorated the saturation magnetization of Sr3.1Y0.9Co4O10.5. By contrast, Ga3+ substituted for high-spin-state Co3+ in the CoO6 layer and/or the antiferromagnetic CoO4.25 layer and enhanced the saturation magnetization per Co ion. These results indicate that the magnetic properties of Sr3.1Y0.9Co4O10.5 can be controlled by selectively substituting for Co3+ with different spin states.

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