Infrared spectroscopy and structures of manganese carbonyl cations, Mn(CO)n+ (n = 1−9)

Reed, Zachary D.; Duncan, M. A.

doi:10.1016/j.jasms.2010.01.022

Cited by 51 publications

(63 citation statements)

References 72 publications

(83 reference statements)

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“…Las geometrías de todos los monómeros y complejos fueron optimizados sin ninguna restricción con el paquete de programas Gaussian 03, 35 utilizando el funcional híbrido B3LYP, 36 el cual ha demostrado ser adecuado para el tratamiento teórico de sistemas similares, 7,12,37 con el conjunto de funciones bases 6-311++G(2d,2p). De acuerdo a la teoría del campo del ligando, 38 la molécula de CO es un ligando de campo alto, en consecuencia se espera que cuando la coordinación es completa el estado fundamental sea un singulete de capa cerrada.…”

Section: Método De Cálculounclassified

“…También han estudiado los cationes [M(CO) n ] + (M = Ti, Zr, Hf; n = 6-8) 9 donde las especies con n=6 resultaron los complejos totalmente coordinados. Cui y col. 10 12 ] + . En la mayoría de estos trabajos las geometrías y estados electrónicos de estos complejos son determinados por el número de bandas activas en el espectro infra rojo, sus frecuencias vibracionales y las intensidades relativas comparadas con predicciones teóricas calculadas con métodos de la teoría del funcional de la densidad.…”

Section: Introductionunclassified

“…Por otra parte, Reed y col. 12 han estudiado los cationes Mn(CO) n + (n=1-9). Estos autores han encontrado que la multiplicidad de espín decrece con el agregado sucesivo de ligandos.…”

Section: Introductionunclassified

“…[8][9][10][11][12][13]21,22,33 Por otra parte, es conocido el hecho que en la molécula de CO el átomo de carbono tiene carga positiva (+1,17) y el átomo de oxígeno tiene carga negativa (-1,17). 34 Esto nos lleva a preguntarnos ¿Cómo es posible que cationes metálicos interactúen atractivamente con átomos de C en los carbonilos metálicos?…”

Section: Introductionunclassified

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NATURE OF M^δ+···δ+C-O^δ-INTERACTIONS IN METAL CARBONYLS. AN ELECTRONIC STUDY BASED ON THE TOPOLOGY OF THE ELECTRON CHARGE DENSITY DISTRIBUTION AND ITS LAPLACIAN FUNCTION

Buralli¹,

Duarte²,

Peruchena³

2016

Química Nova

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6 ] 3+ complexes has been studied by means of topological analyses of the electron charge density, using the Quantum Theory of Atoms in Molecules (QTAIM) and Electron Function Localization (ELF). The calculations were made using B3LYP method with the 6-311++G(2d,2p) basis set. The results show that the charge transferences (both σ-donation and p-backbonding) and the electrostatic interaction between the lone pair of C atom of the CO molecule and nucleus of the metal species play a key role in stabilizing of these metal complexes. Finally, we have found QTAIM parameters that explaining the nature of the M δ+ ··· δ+ C-O δ-interactions in metal carbonyls.Keywords: Laplacian; QTAIM; coordination complexes; dative covalent bond. INTRODUCCIÓNLos carbonilos metálicos son una de las familias de compuestos organometálicos más importante de la química inorgánica. Son de gran interés tanto desde el punto de vista teórico como experimental. En el pasado, la mayoría de los estudios teóricos sobre estos complejos se han centrado en la interpretación de la función de onda a través del análisis de los orbitales moleculares. [1][2][3][4][5][6] Recientemente, se han sintetizado una variedad de carbonilos metálicos. En este sentido, Geier y col.7 han desarrollado un método para sintetizar sales del complejo [Mn(CO) + . En la mayoría de estos trabajos las geometrías y estados electrónicos de estos complejos son determinados por el número de bandas activas en el espectro infra rojo, sus frecuencias vibracionales y las intensidades relativas comparadas con predicciones teóricas calculadas con métodos de la teoría del funcional de la densidad.Por otra parte, Reed y col. 12 han estudiado los cationes Mn(CO) n + (n=1-9). Estos autores han encontrado que la multiplicidad de espín decrece con el agregado sucesivo de ligandos. La unión M-C en los carbonilos metálicos es usualmente interpretada en términos del mecanismo de Dewar-Chatt-Duncanson que involucra la transferencia electrónica desde el par libre del C carbonílico hacia los orbitales d vacantes del metal (donación-σ) y la transferencia de carga electrónica reciproca desde los orbitales atómicos d ocupados del catión metálico hacia los orbitales moleculares antienlazantes p* del CO (retrodonación-p).La estabilidad de estos complejos, donde el metal tiene estado de oxidación nulo (carbonilos metálicos neutros) o negativo (carbonilos metálicos aniónicos), se le atribuye a la gran capacidad que tiene el ligando CO para aceptar densidad electrónica del metal por retrodonación-p. Mientras que, la estabilidad de los carbonilos metálicos catiónicos se le atribuye a la donación-σ desde el par libre del átomo de C del CO hacia los orbitales vacantes d del catión metálico. Ehlers y col.14 en su estudio teórico de carbonilos metálicos determinaron que la donación-σ aumenta con el incremento del estado de oxidación del metal, mientras que la retrodonación-p decrece con el aumento de la carga positiva de la especie metálica. En otras palabras, para las especies neutras y negativas es más impo...

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Section: Método De Cálculounclassified

Section: Introductionunclassified

“…Por otra parte, Reed y col. 12 han estudiado los cationes Mn(CO) n + (n=1-9). Estos autores han encontrado que la multiplicidad de espín decrece con el agregado sucesivo de ligandos.…”

Section: Introductionunclassified

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NATURE OF M^δ+···δ+C-O^δ-INTERACTIONS IN METAL CARBONYLS. AN ELECTRONIC STUDY BASED ON THE TOPOLOGY OF THE ELECTRON CHARGE DENSITY DISTRIBUTION AND ITS LAPLACIAN FUNCTION

Buralli¹,

Duarte²,

Peruchena³

2016

Química Nova

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“…As a poly dentate ligand the bonding may take place through the two ring nitrogen's or the carbonyl oxygen or both sites The frequency shifts on the vibrational bands of the metal complexes relative to those of free ligand molecule indicate clearly that the carbonyl oxygen of phthalazin-1(2H)-one is involved in the coordination in these complexes. It is known that if the coordination takes place through carboxyl oxygen it is expected that the C=O vibration shifts strongly it has been found that the ligands with an sp2-hybridized N atom adjacent to the chelating N atom, such as phenylphthalazine derivatives, are beneficial for the metal complexes due to the shorter bond length and the stronger bonding strength between the chelating N atom and the metal atom, compared with analogues which have a C atom instead of the non-chelating N atom [21][22][23] . .…”

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Synthesis and Structural Characterization of Some Phthalazin-1(2h)-One Uranyl Nitrate Complex Anticancer.

Ma¹

2017

IJAR

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A new series of phthalazin-1(2H)-one complex and studying of the spectroscopic like FT-IR , 1H-NMR and HEPG-2 properties as application of complex The biological activity as antitumor. compound has an significant anticancer activity against human liver carcinoma cells HEPG-2 to the ligand and the determine the urinal nitrate complex …………………………………………………………………………………………………….... Introduction:-Studying of ligands and the metal complex has a very effective role in many area of chemistry application one of most important ligands is the heterocyclic compound containing N-donor atom the interest of the ligands due to photo physical , biological and spectroscopic properties, phthalazine is one of azines which are potentially bidentate ligand that use to form metal complex, phthalazin-1(2H)-one are studied with many metal for example Mn,Fe,Co,Ni,Cu,Zn,Cd,Ir,V and Ru.1-8 the main interest of the phthalazin-1(2H)-one complex due to the spectroscopic properties as an important application of complex and The biological activity as antitumor, hypotensive, antifungal and antimicrobial of this complex give the attention to be studded from many way 7,9 . the complexes of phthalazine with heavy metal play a very important role in forming organic light-emitting diodes (OlEDs) on of base of the forming due to founding sp 2 -hybird N in the ligand due to the spin-orbit of heavy-metal ions is phosphorescent complex's 10-13 the complex with iridium is promising OLED for full color panel display 8,14,15 the important of using phthalazine BPPa[1,4-bis(phenyl) phthalazine] in synthesis of dinuclear complexes due to the ability to forming metal-metal separation range from 2.550A 0 to 4.045 A 0 8 , bdptz{1,4-bis(2,2'-dipyridylmethyl)phthalazine} and Ph 4 bdptz {1,4-bis[bis(6-phenyl-2-pyrdyl)methyl] phthalazine} is used to prepare dinuclear compounds with different transition metal ions as hydrophobic pocket [16][17][18][19][20] . N-donor ligands with urinal nitrate as complex give antitumor activity as complexes against a panel of human tumor cell lines (HT29: Haman colon adenocarcinoma cell line T47D human breast adenocarcinoma cell line), significant anticancer activity against Ehrlich ascites tumor cells 21-29.

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Mass Spectrometry and Gas‐Phase Ion Chemistry of Organomanganese Complexes

Palii

Zagorevskii

2011

Patai's Chemistry of Functional Groups

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This review (782 references) represents an exhaustive up‐to‐date survey of literature on mass spectrometry and gas‐phase ion chemistry of organomanganese complexes. Fundamental physico‐chemical characteristics of organomanganese ionic species, as well as the gas‐phase reactions resulting in the dissociation or formation of manganese‐carbon bond(s) are examined. Circa 300 examples of ion/molecule reactions characterizing the reactivity of Mn + , positively or negatively charged manganese clusters, as well as neutrals, cations and anions of various Mn‐containing species (including coordinatively unsaturated ones) are summarized. A variety of studies involving tandem mass spectrometry, neutralization‐reionization mass spectrometry, collision‐induced dissociation, multiple‐photon dissociation, IRMPD spectroscopy and theoretical calculations for organomanganese ion structure characterization are discussed. Additionally, analytical applications of mass spectrometric techniques to the characterization of compounds containing a MnC bond are reviewed. These include a number of relatively simple mononuclear complexes, polynuclear clusters, complexes incorporating organometallic units bridged with organic fragment(s), bifunctional compounds containing organometallic and classical Werner‐type coordination sites, fullerenes or planar polyaromatic hydrocarbons with an organomanganese fragment attached to them, manganospiralenes, manganoscorpionates, supramolecular entities, cymantrene‐peptide bioconjugates, etc.

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Infrared spectroscopy and structures of manganese carbonyl cations, Mn(CO)_n⁺ (n = 1−9)

Cited by 51 publications

References 72 publications

NATURE OF M^δ+···δ+C-O^δ-INTERACTIONS IN METAL CARBONYLS. AN ELECTRONIC STUDY BASED ON THE TOPOLOGY OF THE ELECTRON CHARGE DENSITY DISTRIBUTION AND ITS LAPLACIAN FUNCTION

NATURE OF M^δ+···δ+C-O^δ-INTERACTIONS IN METAL CARBONYLS. AN ELECTRONIC STUDY BASED ON THE TOPOLOGY OF THE ELECTRON CHARGE DENSITY DISTRIBUTION AND ITS LAPLACIAN FUNCTION

Synthesis and Structural Characterization of Some Phthalazin-1(2h)-One Uranyl Nitrate Complex Anticancer.

Mass Spectrometry and Gas‐Phase Ion Chemistry of Organomanganese Complexes

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Infrared spectroscopy and structures of manganese carbonyl cations, Mn(CO)n+ (n = 1−9)

Cited by 51 publications

References 72 publications

NATURE OF Mδ+···δ+C-Oδ-INTERACTIONS IN METAL CARBONYLS. AN ELECTRONIC STUDY BASED ON THE TOPOLOGY OF THE ELECTRON CHARGE DENSITY DISTRIBUTION AND ITS LAPLACIAN FUNCTION

NATURE OF Mδ+···δ+C-Oδ-INTERACTIONS IN METAL CARBONYLS. AN ELECTRONIC STUDY BASED ON THE TOPOLOGY OF THE ELECTRON CHARGE DENSITY DISTRIBUTION AND ITS LAPLACIAN FUNCTION

Synthesis and Structural Characterization of Some Phthalazin-1(2h)-One Uranyl Nitrate Complex Anticancer.

Mass Spectrometry and Gas‐Phase Ion Chemistry of Organomanganese Complexes

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Infrared spectroscopy and structures of manganese carbonyl cations, Mn(CO)_n⁺ (n = 1−9)

NATURE OF M^δ+···δ+C-O^δ-INTERACTIONS IN METAL CARBONYLS. AN ELECTRONIC STUDY BASED ON THE TOPOLOGY OF THE ELECTRON CHARGE DENSITY DISTRIBUTION AND ITS LAPLACIAN FUNCTION

NATURE OF M^δ+···δ+C-O^δ-INTERACTIONS IN METAL CARBONYLS. AN ELECTRONIC STUDY BASED ON THE TOPOLOGY OF THE ELECTRON CHARGE DENSITY DISTRIBUTION AND ITS LAPLACIAN FUNCTION