Natural Science

Volume 3, Issue 8 (August 2011)

ISSN Print: 2150-4091   ISSN Online: 2150-4105

Google-based Impact Factor: 0.74  Citations  h5-index & Ranking

Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes

HTML  Download Download as PDF (Size: 1108KB)  PP. 683-688  
DOI: 10.4236/ns.2011.38091    5,050 Downloads   9,920 Views  Citations

Affiliation(s)

.

ABSTRACT

Three new tetrahalogenoferrate (III) complexes with the general formula (R)4N[FeCl3X]– in that (X=F-,Cl-,Br-) synthesized by the reaction of FeCl3 with (C2H5)4NF, (CH3)4NCl and (C4H9)4NBr salts in anhydrous CH3CN. These were characterized by elemental analysis, IR, UV/Visible and 81Br-NMR spectroscopy. The optimized geometries and frequencies of the stationary point are calculated at the B3LYP/LANL2DZ level of theory. Harmonic vibrational frequencies and infrared intensities for FeCl3F-, FeCl4- and FeCl3Br- are studied by means of theoretical and experimental methods. The calculated frequencies are in reasonable agreement with the experiment values.

Share and Cite:

Ghammamy, S. , Mehrani, K. , Rostamzadehmansor, S. and Sahebalzamani, H. (2011) Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes. Natural Science, 3, 683-688. doi: 10.4236/ns.2011.38091.

Cited by

[1] Synthesis, structural characterization and electrical conduction mechanism of the new organic-inorganic complex:([(C3H7) 4N] FeCl4)
2019
[2] Effect of the cation structure on the thermal stability of ionic liquids, quaternary ammonium tetrachloroferrates (III)
Russian Journal of General Chemistry, 2016
[3] ВЛИЯНИЕ СТРУКТУРЫ КАТИОНА НА ТЕРМИЧЕСКУЮ СТАБИЛЬНОСТЬ ИОННЫХ ЖИДКОСТЕЙ-ТЕТРАХЛОРФЕРРАТОВ (III) ЧЕТВЕРТИЧНЫХ …
2016
[4] СРАВНИТЕЛЬНАЯ ХАРАКТЕРИСТИКА ТЕРМИЧЕСКОЙ СТАБИЛЬНОСТИ ТЕТРАХЛОРФЕРРАТОВ (III) ТЕТРААЛКИЛАММОНИЯ
2016
[5] Density Functional Theory (DFT), Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2, 6-dimethyl-1, 3-dioxan-4-amine
International Journal of Heterocyclic Chemistry, 2015
[6] Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the Two New Halo Organic Compounds
Asian Journal of Research in Chemistry, 2015
[7] A theoretical study of the structural and energetically properties on the 1, 4-bis (1H-tetrazolyl) cubane: an ab-initio treatment
Iranian Journal of Organic Chemistry, 2015
[8] Структурные свойства, Расчеты по теории функционала плотности (DFT), Обитали естественной связи (NBO) и энергии фторуглеродных соединений.
Журнал "Фторные Заметки", 2015
[9] Structural Properties, Density Functional Theory (DFT), Natural Bond Orbital and Energy Calculations for the Fluorous compound: C 18 H 10 F 11 BrN 4 O [J]
2014
[10] Structural properties, theory functional calculations (DFT), natural bond orbital and energies for the N-(3-chloro-1H-indazol-5-yl)-4-methoxybenzensulfonamide
2014
[11] Structural Properties, Density Functional Theory (DFT), Natural Bond Orbital and Energy Calculations for the Fluorous compound: C18 H10 F11 BrN4 O
2014
[12] Structural properties, theory functional calculations (DFT), natural bond orbital and energies for the N-(3-chloro-1H-indazol-5-yl)-4 …
2014
[13] Density Functional Theoretical Studies of the Perfluoroalcohols C4F9OH and C6F5OH
2014
[14] Structural Properties, Natural Bond Orbital, Density Functional Theory (DFT) and Energies for the 4-Dichloromethyl-4-Methyl-5- (Nitromethyl) Cyclohex-2-Enone Compound
International Research Journal of Pure & Applied Chemistry, 2014
[15] Structural Properties, Density Functional Theory (DFT), Natural Bond Orbital and Energy Calculations for the Fluorous compound: C 18 H 10 F 11 BrN 4 O
Fluorine notes, Vol. 5(96), 2014
[16] STRUCTURAL PROPERTIES, THEORY FUNCTIONAL CALCULATIONS (DFT), NATURAL BOND ORBITAL AND ENERGIES FOR THE N-(3-CHLORO-1H …
Asian Journal of Basic and Applied Sciences Vol, 2014
[17] STRUCTURAL PROPERTIES, THEORY FUNCTIONAL CALCULATIONS (DFT), NATURAL BOND ORBITAL AND ENERGIES FOR THE N-(3-CHLORO-1H-INDAZOL-5-YL)-4-METHOXYBENZENESULFONAMIDE
S Ghammamy, F Shomoossi, A Lashgari - sid.ir, 2014
[18] Структурные свойства, Теория функционала плотности (DFT), расчёт зарядов NBO для C18 H10 F11 BrN4 O
2014
[19] Theoretical and Density Functional Theory (DFT) studies for the organic compound: 2-Amino-6-chloro-N-methylbenzamide.
Asian Journal of Research in Chemistry, 2014
[20] Structural Properties, Natural Bond Orbital, Density Functional Theory (DFT) and Energy Calculations for Fluorous Compound: C 13 H 12 F 7 ClN 2 O
Current Research in Chemistry, 2014
[21] Structural Properties, Theory Functional Calculations (DFT), Natural Bond Orbital and Energies for the fluorocarbon compounds
2013
[22] Structural Properties, Theory Functional Calculations (DFT), Natural Bond Orbital and Energies for the Two fluorocarbon compounds
2013
[23] Синтез и теоретическое исследование ионных жидкостей с тетрабутиламмоний-катионом
2013
[24] A Density Functional Theoretic Studies (DFT) On Tetrakis (trifluoromethy1)-1, 4-diphosphabenzene System
S Ghammamy, E Tahavory - cjbas.com, 2013
[25] Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the C 13 H 10 N 4 O 2 S Compounds.
Asian Journal of Research In Chemistry, 2013
[26] Highly efficient synthesis of 1-and 5-substituted 1 H-tetrazoles using chitosan derived magnetic ionic liquid as a recyclable bi
RSC Advances, 2013
[27] Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the C13H10N4O2S Compounds
Asian Journal of Research in Chemistry, 2013
[28] Структурные особенности, Теория функционала плотности (DFT), Естественные орбитальные связи и энергии для двух фторуглеродных соединений
2013
[29] Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for the α Halorganic Compounds
Current World Environment, 2012
[30] Density Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2, 6-dimethyl-1, 3-dioxan-4-amine
International Journal of Heterocyclic Chemistry, 2011
[31] SYNTHESIS AND CHARACTERIZATION OF TWO ALUMINATE (III) COMPLEXES Na [AlCl3 X](X= F, I), SPECTROSCOPY AND ANTIBACTERIAL PROPERTIES

Journals Menu
Follow SCIRP
Contact us
customer@scirp.org
WhatsApp +86 18163351462(WhatsApp)
Click here to send a message to me 1655362766
Paper Publishing WeChat

Copyright © 2023 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.