: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

In the past, metal-based compounds were widely used in the treatment of disease conditions, but the lack of clear distinction between the therapeutic and toxic doses was a major challenge. With the discovery of cisplatin by Barnett Rosenberg in 1960, a milestone in the history of metal-based compounds used in the treatment of cancers was witnessed. This forms the foundation for the modern era of the metal-based anticancer drugs. Platinum drugs, such as cisplatin, carboplatin and oxaliplatin, are the mainstay of the metal-based compounds in the treatment of cancer, but the delay in the therapeutic accomplishment of other metal-based compounds hampered the progress of research in this field. Recently, however, there has been an upsurge of activities relying on the structural information, aimed at improving and developing other forms of metal-based compounds and nonclassical platinum complexes whose mechanism of action is distinct from known drugs such as cisplatin. In line with this, many more metal-based compounds have been synthesized by redesigning the existing chemical structure through ligand substitution or building the entire new compound with enhanced safety and cytotoxic profile. However, because of increased emphasis on the clinical relevance of metal-based complexes, a few of these drugs are currently on clinical trial and many more are awaiting ethical approval to join the trial. In this review, we seek to give an overview of previous reviews on the cytotoxic effect of metal-based complexes while focusing more on newly designed metal-based complexes and their cytotoxic effect on the cancer cell lines, as well as on new approach to metal-based drug design and molecular target in cancer therapy. We are optimistic that the concept of selective targeting remains the hope of the future in developing therapeutics that would selectively target cancer cells and leave healthy cells unharmed.

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Metal complexes in cancer therapy - an update from drug design perspective.

Medicinal attributes of 1,2,3-triazoles: Current developments

Recently, research concerning electrical machines and drives condition monitoring and fault diagnosis has experienced extraordinarily dynamic activity. The increasing importance of these energy conversion devices and their widespread use in uncountable applications have motivated significant research efforts. This paper presents an analysis of the state of the art in this field. The analyzed contributions were published in most relevant journals and magazines or presented in either specific conferences in the area or more broadly scoped events.

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Advances in Electrical Machine, Power Electronic, and Drive Condition Monitoring and Fault Detection: State of the Art

Homochiral crystallizations of two enantiomeric metal−organic frameworks (MOFs) Ce−MDIP1 and Ce−MDIP2 were achieved by using l- or d-BCIP as chiral inductions, respectively, where the chiralities were characterized by solid state CD spectra. Ce−MDIPs exhibit excellent catalytic activity and high enantioselectivity for the asymmetric cyanosilylation of aromatic aldehydes; the homochiral Cd−TBT MOF having l-PYI as a chiral adduct exhibits stereochemical catalysis toward the Aldol reactions.

Homochiral Metal−Organic Frameworks for Heterogeneous Asymmetric Catalysis

An efficient one-pot strategy for the highly regioselective metal-free synthesis of 1,4-disubstituted-1,2,3-triazoles

Chiral molecules in nature are involved in many biological events; their selectivity and specificity make them of great interest for understanding the behavior of bioactive molecules, by providing information about the chiral discrimination. Inspired by these conformational properties, we present the design and synthesis of novel chiral platinum(II) complexes featuring phosphine and chloroquine ligands with the general formula [PtCl(P)2(CQ)]PF6 (where (P)2 = triphenylphosphine (PPh3) (5), 1,3-bis(diphenylphosphine)propane (dppp) (6), 1,4-bis(diphenylphosphine)butane (dppb) (7), 1,1′-bis(diphenylphosphine)ferrocene (dppf) (8), and CQ = chloroquine] and their precursors of the type [PtCl2(P)2] are described. The complexes were characterized by elemental analysis, absorption spectroscopy in the infrared and ultraviolet–visible (UV-vis) regions, multinuclear (1H, 13C, 31P, 15N, and 195Pt) NMR spectroscopy, cyclic voltammetry, and mass spectrometry (in the case of chloroquine complexes). The interactions of th...

Chiral Platinum(II) Complexes Featuring Phosphine and Chloroquine Ligands as Cytotoxic and Monofunctional DNA-Binding Agents.

The monitoring of power converters is critical for obtaining systems with self-diagnostic capabilities and fault-tolerant features. This paper presents an analytical work concerning the operation of matrix converters (MCs) under the presence of open-circuit faults and discusses the applicability of a method for the diagnosis of this type of failures. The proposed method uses the absolute values of nine modulated error voltages for the continuous monitoring of the condition of the bidirectional switches of an MC. This method allows a fast detection and location of the faulty switches, independent of the modulation strategy of the converter, its voltage transfer ratio, output frequency, or type of load connected to it, both in steady-state and transient regimes. The theory, validated by simulation and experimental results, demonstrates the applicability of the proposed technique for the diagnosis of faults in MCs.

Marco A. B. Ferreira

Papers

An efficient one-pot strategy for the highly regioselective metal-free synthesis of 1,4-disubstituted-1,2,3-triazoles

Chiral Platinum(II) Complexes Featuring Phosphine and Chloroquine Ligands as Cytotoxic and Monofunctional DNA-Binding Agents.

Analysis and Diagnosis of Open-Circuit Faults in Matrix Converters

Chlorins: Natural Sources, Synthetic Developments and Main Applications

Investigation of putative arene-C–H⋯π(quasi-chelate ring) interactions in copper(I) crystal structures