The role of antiferromagnetic exchange interactions in dinuclear Cr(III) dithiocarbamates and a stepwise behavior of magnetic moment

Bayri, A.
In this study the role of the antiferromagnetic interactions in recently synthesized dinuclear Cr(III) complex has been investigated. Since there was not enough structural information for the characterization of the synthesis, we claim that there should be antiferromagnetic interactions between the dinuclear Fe(III) ions, if the proposed structure is the real structure. A new experiment is proposed to test the predictions of this theoretical investigation.


The valence electronic structure and conformational flexibility of epichlorohydrin
Stranges, S.; Alagia, M.; Decleva, P.; Stener, M.; Fronzoni, G.; Toffolı, Danıele; Speranza, M.; Catone, D.; Turchini, S.; Prosperi, T.; Zema, N.; Contini, G.; Keheyan, Y. (Royal Society of Chemistry (RSC), 2011-01-01)
The electronic structure of epichlorohydrin is investigated in the whole valence region by a combined experimental and theoretical study. The issue of controversial assignments of the molecular electronic structure is here addressed. Photoelectron spectra (PES) and Threshold Photoelectron spectra (TPES) of room temperature molecules in the gas phase are recorded. Geometries and energies of the stable conformers due to internal rotation of the C-C-C-Cl dihedral angle, gauche-II (g-II), gauche-I (g-I), and ci...
Development of the ReaxFF Reactive Force Field for Inherent Point Defects in the Si/Silica System
Nayir, Nadire; van Duin, Adri C. T.; Erkoç, Şakir (American Chemical Society (ACS), 2019-05-16)
We redeveloped the ReaxFF force field parameters for Si/O/H interactions that enable molecular dynamics (MD) simulations of Si/SiO2 interfaces and O diffusion in bulk Si at high temperatures, in particular with respect to point defect stability and migration. Our calculations show that the new force field framework (ReaxFF(present)), which was guided by the extensive quantum mechanical-based training set, describes correctly the underlying mechanism of the O-migration in Si network, namely, the diffusion of...
A new strategy for the synthesis of pyridines from N-propargylic beta-enaminothiones
Kelgokmen, Yilmaz; Zora, Metin (Royal Society of Chemistry (RSC), 2019-03-07)
A new method for the synthesis of 2,4,5-trisubstituted pyridines from N-propargylic beta-enaminothiones is reported. beta-Enaminothiones were prepared by thionation of the corresponding beta-enaminones with Lawesson's reagent. When treated with diisopropylamine in DMF at room temperature, N-propargylic beta-enaminothiones yielded 2,4,5-trisubstituted pyridines in moderate to high yields, along with small amounts of 2-methylene-2,3-dihydro-1,4-thiazepines. The reaction was found to be general for a broad ran...
Origin of diastereoselectivity in the synthesis of chiral bicyclic lactams: pi-facial selective attack of singlet oxygen induced by hindered internal rotation
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Previously reported experimental results indicate that photooxygenation of homochiral N-(hydroxyalkyl)-2-methylpyrroles with singlet oxygen yields transrather than cis-bicyclic lactams as the major product. In this study, the origin of selectivity in this reaction has been investigated with computational methods. Relative stabilities of homochiral N-(hydroxyalkyl)-2-methylpyrrole conformers and their effect on pi-facial selectivity of O-1(2) were extensively studied. Stepwise and concerted reaction mechanis...
Study of asymmetric aldol and Mannich reactions catalyzed by proline-thiourea host-guest complexes in nonpolar solvents
Demir, Ayhan Sıtkı; BAŞÇEKEN, SİNAN (Elsevier BV, 2013-04-30)
A proline-thiourea host-guest complex has been described as a good catalyst for asymmetric reactions such as aldol and Mannich reactions. High stereoselectivities were obtained under optimal conditions. Thiourea was observed to have an important effect on the reactivity and selectivity, even in an unconventional nonpolar reaction medium and without the need to utilize low temperatures. This proline-thiourea host-guest system has the ability to participate in a hydrogen bonding network.
Citation Formats
Ö. AYTEKİN and A. Bayri, “The role of antiferromagnetic exchange interactions in dinuclear Cr(III) dithiocarbamates and a stepwise behavior of magnetic moment,” RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, pp. 2037–2040, 2012, Accessed: 00, 2020. [Online]. Available: