Theoretical analysis of frontier orbitals, electronic transitions, and global reactivity descriptors of M(CO)4L2 type metal carbonyl complexes: a DFT/TDDFT study

Abstract Many metal carbonyl complexes have been synthesized and analyzed as CO-releasing agents. As in many bioactivity assays, differences between in-vitro and in-vivo studies in Myoglobin Assay have been observed. Adjustment of in-vitro conditions to in-vivo conditions is one way to overcoming this problem. Changing the conditions of each in-vivo assay is not possible considering the available grant, material, and labor facilities. In-silico methods are suitable as they provide better in-vitro conditions before experimental procedures. A method which is easy to employ on a basic computer could be more suitable to observe the assay convergence. In this study, global reactivity descriptors were used as an approach to investigate pH differences in myoglobin assay. Global reactivity descriptors of the molecules were compared with myoglobin assay results at different pH values and molecular docking results performed with optimized molecules in different solvents. The following complexes were studied: [Mn(CO)3(bpy)(L)]PF6 (bpy: 2,2-bipyridyl, L: benzylbenzimidazole, 4-chlorobenzylbenzimidazole).

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MULTIPLE SCATTERING EFFECTS IN THE COBALT K-EDGE EXAFS OF METAL CARBONYL COMPLEXES

Le Journal de Physique Colloques ◽

10.1051/jphyscol:19868110 ◽

1986 ◽

Vol 47 (C8) ◽

pp. C8-589-C8-592

Author(s):

N. BINSTED ◽

S. L. COOK ◽

J. EVANS ◽

R. J. PRICE ◽

G. N. GREAVES

Keyword(s):

Multiple Scattering ◽

Metal Carbonyl ◽

Carbonyl Complexes ◽

Metal Carbonyl Complexes ◽

Scattering Effects ◽

Multiple Scattering Effects

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Transition Metal Carbonyl Complexes of an N-Heterocyclic Carbene Stabilized Silyliumylidene Ion

Inorganic Chemistry ◽

10.1021/acs.inorgchem.9b02772 ◽

2019 ◽

Vol 58 (21) ◽

pp. 14931-14937 ◽

Cited By ~ 6

Author(s):

Philipp Frisch ◽

Tibor Szilvási ◽

Amelie Porzelt ◽

Shigeyoshi Inoue

Keyword(s):

Transition Metal ◽

Metal Carbonyl ◽

Carbonyl Complexes ◽

Metal Carbonyl Complexes

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Polyoxometalate-supported metal carbonyl derivatives: from synthetic strategies to structural diversity and applications

Inorganic Chemistry Frontiers ◽

10.1039/c9qi00832b ◽

2019 ◽

Vol 6 (11) ◽

pp. 3041-3056 ◽

Cited By ~ 6

Author(s):

Jingkun Lu ◽

Peipei He ◽

Jingyang Niu ◽

Jingping Wang

Keyword(s):

Catalytic Properties ◽

Metal Carbonyl ◽

Structural Diversity ◽

Carbonyl Complexes ◽

Metal Carbonyl Complexes ◽

Carbonyl Derivatives ◽

Supported Metal

This review aims to give an overview of the POM-supported metal carbonyl complexes obtained so far, focusing on their structural diversity and potential photochemical and catalytic properties.

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Selected strategies for improving sensitivity and reliability of immunoassays

Clinical Chemistry ◽

10.1093/clinchem/40.3.347 ◽

1994 ◽

Vol 40 (3) ◽

pp. 347-357 ◽

Cited By ~ 91

Author(s):

L J Kricka

Keyword(s):

Drugs Of Abuse ◽

Metal Carbonyl ◽

Step Test ◽

Detection Methods ◽

Carbonyl Complexes ◽

Assay Sensitivity ◽

Metal Carbonyl Complexes ◽

One Step ◽

Polymerase Chain ◽

Catalyzed Reporter Deposition

Abstract Selected recent advances in immunoassay are reviewed. Development has continued on new labels (beta-lactamase, pyrophosphatase, luciferases, photoproteins, pyridopyridazines, europium cryptates, metal carbonyl complexes, porphines, phosphors) and label-detection methods (e.g., chemiluminescence assays, thermometric assays, NADP(+)- and FADP-based coupled assays). Various methods have been explored to increase assay sensitivity, including label amplification via catalyzed reporter deposition (peroxidase label) and immuno-polymerase chain reaction (DNA label). The focus of new immunoassay strategies has been on improved reliability (bispecific antibodies), assay simplification (piezoelectric and surface plasmon resonance immunosensors, phase-modulation fluorescence spectroscopy, polymerized bilayer assemblies), and simultaneous multianalyte testing (e.g., quadruple labeling with lanthanides, one-step test devices for drugs of abuse).

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Stereochemistry of epoxide carbonylation using bimetallic Lewis acid/metal carbonyl complexes

Pure and Applied Chemistry ◽

10.1351/pac200476030557 ◽

2004 ◽

Vol 76 (3) ◽

pp. 557-564 ◽

Cited By ~ 27

Author(s):

Y. D. Y. L. Getzler ◽

Viswanath Mahadevan ◽

E. B. Lobkovsky ◽

G. W. Coates

Keyword(s):

Lewis Acid ◽

Kinetic Resolution ◽

Metal Carbonyl ◽

Carbonyl Complexes ◽

Enantiomerically Pure ◽

Metal Carbonyl Complexes ◽

Pure Complex

The stereochemistry of epoxide carbonylation using bimetallic [Lewis acid]+[Co(CO)4]- complexes is reported. The achiral complex [(salph)Al(THF)2][Co(CO)4] stereospecifically carbonylates cis- and trans-2-butene oxide to the trans- and cis-β-lactones, respectively. Preliminary experiments regarding the carbonylative kinetic resolution of racemic trans-2-butene oxide using the enantiomerically pure complex [(R,R-salcy)Al(THF)2][Co(CO)4] are also reported.

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