The title compound, [Mg(C(10)H(8)N(2))(H(2)O)(4)](C(7)H(4)FO(2))(2), consists of a bivalent [Mg(C(10)H(8)N(2))(H(2)O)(4)](2+) cation and two 4-fluorbenzoate anions. In the complex cation, the Mg(II) atom is coordinated by two N atoms from a 2,2'-bipyridine ligand and four water O atoms in a distorted MgN(2)O(4) octa-hedral geometry. The Mg(II) atom is located on a twofold rotation axis and thus a cation exhibits C(2) mol-ecular symmetry. The 2,2'-bipyridine ligands exhibit nearly perfect planarity (r.m.s. deviations = 0.0061 Å). In the crystal, O-H⋯O and C-H⋯O hydrogen bonds link the cations and anions into a three-dimensional supra-molecular network.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3011464 | PMC |
| http://dx.doi.org/10.1107/S1600536810047690 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Simulating Metal-Imidazole Complexes.
J Chem Theory Comput
August 2024
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States.
One commonly observed binding motif in metalloproteins involves the interaction between a metal ion and histidine's imidazole side chains. Although previous imidazole-M(II) parameters established the flexibility and reliability of the 12-6-4 Lennard-Jones (LJ)-type nonbonded model by simply tuning the ligating atom's polarizability, they have not been applied to multiple-imidazole complexes. To fill this gap, we systematically simulate multiple-imidazole complexes (ranging from one to six) for five metal ions (Co(II), Cu(II), Mn(II), Ni(II), and Zn(II)) which commonly appear in metalloproteins.
View Article and Find Full Text PDFLow-symmetry AB-type 6H-1,4-diazepinoporphyrazines with anti-Kasha effect as promising photosensitizers.
Photochem Photobiol
January 2024
Institute of Physiologically Active Compounds at Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences (IPAC RAS), Chernogolovka, Russia.
A series of tribenzo[g,l,q]-6H-1,4-diazepino[2,3-b]porphyrazines has been synthesized. A temperature-dependent steric effect was applied in the mixed Linstead macrocyclization of phthalonitrile and 5,7-bis(2'-arylethenyl)-6-propyl-6H-1,4-diazepine-2,3-dicarbonitrile to achieve high yield of low-symmetry AB-type Mg(II) tribenzo[g,l,q]-6H-1,4-diazepino[2,3-b]porphyrazinate. The analysis of photophysical and photochemical properties of the obtained complexes showed the anti-Kasha effect: the ultrafast spin changes successfully compete with the IC.
View Article and Find Full Text PDFAccurate Metal-Imidazole Interactions.
J Chem Theory Comput
December 2022
Department of Chemistry, Michigan State University, East Lansing, Michigan48824, United States.
Modeling the interaction between a metal ion and small molecules can provide pivotal information to bridge and close the gap between two types of simulations: metal ions in water and metal ions in metalloproteins. As previously established, the 12-6-4 Lennard-Jones (LJ)-type nonbonded model, because of its ability to account for the induced dipole effect, has been highly successful in simulating metal ion systems. Using the potential of mean force (PMF) method, the polarizability of the metal-chelating nitrogen from two types of imidazole molecules, delta nitrogen protonated (HID) and epsilon nitrogen protonated (HIE), has been parametrized against experiment for 11 metals (Ag(I), Ca(II), Cd(II), Co(II), Cu(I), Cu(II), Fe(II), Mg(II), Mn(II), Ni(II), and Zn(II)) in conjunction with three commonly used water models (TIP3P, SPC/E, and OPC).
View Article and Find Full Text PDFPerturbation of the primary acceptor chlorophyll site in the heliobacterial reaction center by coordinating amino acid substitution.
Biochim Biophys Acta Bioenerg
January 2021
Center for Bioenergy and Photosynthesis, School of Molecular Sciences, Arizona State University, Tempe, AZ 85287, USA. Electronic address:
All known Type I photochemical reaction center protein complexes contain a form of the pigment chlorophyll a in their primary electron acceptor site (termed ec3). In the reaction center from the primitive heliobacteria (HbRC), all of the pigment cofactors are bacteriochlorophyll g except in the ec3 sites, which contain 8-hydroxychlorophyll a. To explore the energetic flexibility of this site, we performed site-directed mutagenesis on two of the amino acids of the PshA core polypeptide responsible for coordinating the 8-hydroxychlorophyll a.
View Article and Find Full Text PDFHydration of Closely Related Manganese and Magnesium Porphyrins in Aqueous Solutions: Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation Study.
J Phys Chem B
December 2019
Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry , University of Innsbruck, Innrain 80-82 , A-6020 Innsbruck , Austria.
To the best of our knowledge, the current study based on ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) is the first to explore the difference in the hydration behavior between Mn(II)- and Mg(II)-associated porphyrins (Mn(II)-POR and Mg(II)-POR) in aqueous solution. The simulation study highlights similar and dissimilar characteristics of the structural, dynamical, and thermodynamical properties of these closely related metals bound to porphyrins in aqueous solution. The structural analysis is based on radial and angular distribution functions, coordination number distributions, and angular-radial distributions.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!