Mononuclear Iron(III) Complex with Unusual Temperature Change of Color and Magneto-Structural Properties: Synthesis, Structure, Magnetization, Multi-frequency ESR and DFT Study

Dalton Transactions ◽

10.1039/d1dt03751j ◽

2022 ◽

Author(s):

Nitish Kumar Garg ◽

Yogesh Goriya ◽

Manojveer Seetharaman ◽

Senada Muratović ◽

Damir Pajić ◽

...

Keyword(s):

Structural Properties ◽

Temperature Change ◽

Dft Study ◽

Octahedral Complex ◽

Mononuclear Iron

From the reaction of 2-hydroxy-6-methylpyridine (L) with iron(II) tetrafluoroborate, a new mononuclear iron(III) octahedral complex [FeL6](BF4)3 has been isolated. The color of the complex is reversible changing from red at...

Download Full-text

A DFT Study of the Electronic, Magnetic and Structural Properties of Rutile VO2

Proceedings of the National Academy of Sciences India Section A Physical Sciences ◽

10.1007/s40010-021-00731-2 ◽

2021 ◽

Author(s):

Sarajit Biswas

Keyword(s):

Structural Properties ◽

Dft Study

Download Full-text

Synthesis, characterization, DFT and Td-dfT study of the [Fe(mnt)(L)(t-BuNC) 2] octahedral complex (L = phen, bipy)

Química Nova ◽

10.1590/s0100-40422009000700024 ◽

2009 ◽

Vol 32 (7) ◽

pp. 1812-1817 ◽

Cited By ~ 2

Author(s):

Milton K. MorigakiI ◽

Elias M. da Silva ◽

Carlos V. P. de Melo ◽

Jamile R. Pavan ◽

Renzo C. Silva ◽

...

Keyword(s):

Dft Study ◽

Octahedral Complex ◽

Td Dft

Download Full-text

DFT Study of the Isomerization and Spectroscopic/Structural Properties of Ruthenacyclobutane Intermediates Relevant to Olefin Metathesis

Organometallics ◽

10.1021/om8008519 ◽

2008 ◽

Vol 27 (23) ◽

pp. 6043-6045 ◽

Cited By ~ 35

Author(s):

Christopher N. Rowley ◽

Edwin F. van der Eide ◽

Warren E. Piers ◽

Tom K. Woo

Keyword(s):

Structural Properties ◽

Olefin Metathesis ◽

Dft Study

Download Full-text

The electronic and structural properties of BN and BP nano-cages interacting with OCN−: A DFT study

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2014.05.005 ◽

2014 ◽

Vol 75 (10) ◽

pp. 1099-1105 ◽

Cited By ~ 25

Author(s):

Alireza Soltani ◽

Mohammad T. Baei ◽

Mehdi Mirarab ◽

Masoome Sheikhi ◽

E. Tazikeh Lemeski

Keyword(s):

Structural Properties ◽

Dft Study ◽

Electronic And Structural Properties

Download Full-text

Ionization potentials and structural properties of finite-length single-walled carbon nanotubes: DFT study

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2013.07.004 ◽

2013 ◽

Vol 54 ◽

pp. 262-266 ◽

Cited By ~ 29

Author(s):

Igor K. Petrushenko ◽

Nikolay A. Ivanov

Keyword(s):

Carbon Nanotubes ◽

Structural Properties ◽

Finite Length ◽

Single Walled Carbon Nanotubes ◽

Ionization Potentials ◽

Dft Study ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

Download Full-text

Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces – a DFT study

RSC Advances ◽

10.1039/c4ra13807d ◽

2015 ◽

Vol 5 (3) ◽

pp. 2013-2023 ◽

Cited By ~ 17

Author(s):

Juliana C. M. Silva ◽

Heitor A. De Abreu ◽

Hélio A. Duarte

Keyword(s):

Electronic Properties ◽

Structural Properties ◽

Density Functional ◽

Plane Waves ◽

Dft Study ◽

Cleavage Surface ◽

Surface Formation ◽

Structural And Electronic Properties ◽

Electronic And Structural Properties

We have investigated the structural and electronic properties of arsenopyrite and its cleavage surface formation using a density functional/plane waves method. QTAIM and ELF were applied for investigating the nature of the bonding in arsenopyrite.

Download Full-text

DFT study of the electronic and structural properties of single Al and N atoms and Al-N co-doped graphyne toward hydrogen storage

Applied Surface Science ◽

10.1016/j.apsusc.2019.05.272 ◽

2019 ◽

Vol 488 ◽

pp. 600-610 ◽

Cited By ~ 13

Author(s):

Fariba Akbari ◽

Adel Reisi-Vanani ◽

Mohammad Hosein Darvishnejad

Keyword(s):

Hydrogen Storage ◽

Structural Properties ◽

Dft Study ◽

Electronic And Structural Properties ◽

Co Doped

Download Full-text

Redox and structural properties of accessible actinide(ii) metallocalixarenes (Ac to Pu): a relativistic DFT study

RSC Advances ◽

10.1039/d0ra05365a ◽

2020 ◽

Vol 10 (45) ◽

pp. 26880-26887 ◽

Cited By ~ 1

Author(s):

Shuai Niu ◽

Hong-Xue Cai ◽

Hong-Bo Zhao ◽

Li Li ◽

Qing-Jiang Pan

Keyword(s):

Structural Properties ◽

Reduction Potential ◽

Dft Study ◽

Relativistic Dft ◽

Structural Bonding ◽

Bonding Properties

DFT study reveals the trend of reduction potential of [AnL2]+/[AnL2] (An = Ac ∼ Pu), comparable to previously reported ones of AnIII/AnII and corroborated by calculations of relevant complexes and structural/bonding properties of [AnL2]+/0.

Download Full-text

A DFT study of the effect of OH groups on the optical, electronic, and structural properties of TiO2 nanoparticles

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02789b ◽

2015 ◽

Vol 17 (7) ◽

pp. 5321-5327 ◽

Cited By ~ 3

Author(s):

Olga Miroshnichenko ◽

Sami Auvinen ◽

Matti Alatalo

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Tio2 Nanoparticles ◽

Structural Properties ◽

Dft Method ◽

Dft Study ◽

Oh Groups ◽

Electronic And Structural Properties

The effects of on-surface OH groups on the properties of small TiO2 particles have been studied with the DFT method. The OH groups affect the geometric and electronic structure of the clusters, resulting in changes in the optical properties.

Download Full-text