Synthesis, crystal structure and thermolysis kinetics of [Co(H2O)6](ClO4)2.(HMTA)2.2H2O (HMTA = hexamethylenetetramine)

676-681A new compound, [Co(H2O)6](ClO4)2.(HMTA)2.2H2O; HMTA = hexamethylenetetramine) has been synthesized and characterized with the assistance of X-ray crystallography, elemental analysis, FT-IR spectroscopy, TG-DTA and DSC (N2 atmosphere). Both TG data model-fitting method as well as method of model free isoconversional have been employed to observe the kinetics of thermolysis of the compound. In order to understand the effect of sudden high heat, measurements of explosion delay are undertaken at regular five unique temperatures and the kinetics of explosion has also been explored using Arrhenius equation

Simulation and measurement of the Guided Microwave Spectrometry system.

Previously, a novel microwave measurement device known as the Guided Microwave Spectrometry (GMS) system was developed for retrieving properties of material under test (MUT) and non-destructively measuring the composition of various mixtures of known constituents. In this work, simulation and measurement studies on this GMS technology are presented to investigate how electromagnetic waves propagate in the structure. I will explain the wave propagation characteristics and how each individual component of the GMS contributes to the overall system response. The GMS system responses to both homogeneous and inhomogeneous materials inside the chamber are examined as well. Finally, I present ways to enhance GMS system performance by carrying out comprehensive parametric studies on both rectangular and circular GMS systems.M.S.E.C.E

Propellanes as rigid scaffolds for the stereodefined attachment of \u3c3-pharmacophoric structural elements to achieve \u3c3 affinity

Following the concept of conformationally restriction of ligands to achieve high receptor affinity, we exploited the propellane system as rigid scaffold allowing the stereodefined attachment of various substituents. Three types of ligands were designed, synthesized and pharmacologically evaluated as \u3c31 receptor ligands. Propellanes with (1) a 2-methoxy-5-methylphenylcarbamate group at the \u201cleft\u201d five-membered ring and various amino groups on the \u201cright\u201d side; (2) benzylamino or analogous amino moieties on the \u201cright\u201d side and various substituents at the left five-membered ring and (3) various urea derivatives at one five-membered ring were investigated. The benzylamino substituted carbamate syn,syn-4a showed the highest \u3c31 affinity within the group of four stereoisomers emphasizing the importance of the stereochemistry. The cyclohexylmethylamine 18 without further substituents at the propellane scaffold revealed unexpectedly high \u3c31 affinity (Ki = 34 nM) confirming the relevance of the bioisosteric replacement of the benzylamino moiety by the cyclohexylmethylamino moiety. Reduction of the distance between the basic amino moiety and the \u201cleft\u201d hydrophobic region by incorporation of the amino moiety into the propellane scaffold resulted in azapropellanes with particular high \u3c31 affinity. As shown for the propellanamine 18, removal of the carbamate moiety increased the \u3c31 affinity of 9a (Ki = 17 nM) considerably. Replacement of the basic amino moiety by H-bond forming urea did not lead to potent \u3c3 ligands. According to molecular dynamics simulations, both azapropellanes anti-5 and 9a as well as propellane 18 adopt binding poses at the \u3c31 receptor, which result in energetic values correlating well with their different \u3c31 affinities. The affinity of the ligands is enthalpy driven. The additional interactions of the carbamate moiety of anti-5 with the \u3c31 receptor protein cannot compensate the suboptimal orientations of the rigid propellane and its N-benzyl moiety within the \u3c31 receptor-binding pocket, which explains the higher \u3c31 affinity of the unsubstituted azapropellane 9a

Propellanes as Rigid Scaffolds for the Stereodefined Attachment of σ-Pharmacophoric Structural Elements to Achieve σ Affinity

Following the concept of conformationally restriction of ligands to achieve high receptor affinity, we exploited the propellane system as rigid scaffold allowing the stereodefined attachment of various substituents. Three types of ligands were designed, synthesized and pharmacologically evaluated as σ1 receptor ligands. Propellanes with (1) a 2-methoxy-5-methylphenylcarbamate group at the “left” five-membered ring and various amino groups on the “right” side; (2) benzylamino or analogous amino moieties on the “right” side and various substituents at the left five-membered ring and (3) various urea derivatives at one five-membered ring were investigated. The benzylamino substituted carbamate syn,syn-4a showed the highest σ1 affinity within the group of four stereoisomers emphasizing the importance of the stereochemistry. The cyclohexylmethylamine 18 without further substituents at the propellane scaffold revealed unexpectedly high σ1 affinity (Ki = 34 nM) confirming the relevance of the bioisosteric replacement of the benzylamino moiety by the cyclohexylmethylamino moiety. Reduction of the distance between the basic amino moiety and the “left” hydrophobic region by incorporation of the amino moiety into the propellane scaffold resulted in azapropellanes with particular high σ1 affinity. As shown for the propellanamine 18, removal of the carbamate moiety increased the σ1 affinity of 9a (Ki = 17 nM) considerably. Replacement of the basic amino moiety by H-bond forming urea did not lead to potent σ ligands. According to molecular dynamics simulations, both azapropellanes anti-5 and 9a as well as propellane 18 adopt binding poses at the σ1 receptor, which result in energetic values correlating well with their different σ1 affinities. The affinity of the ligands is enthalpy driven. The additional interactions of the carbamate moiety of anti-5 with the σ1 receptor protein cannot compensate the suboptimal orientations of the rigid propellane and its N-benzyl moiety within the σ1 receptor-binding pocket, which explains the higher σ1 affinity of the unsubstituted azapropellane 9a

Scanning-Tunneling-Spectroscopy-Directed Design of Tailored Deep-Blue Emitters

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GluN2B-Selective N-Methyl-d-aspartate (NMDA) Receptor Antagonists Derived from 3-Benzazepines: Synthesis and Pharmacological Evaluation of Benzo[7]annulen-7-amines

Given their high neuroprotective potential, ligands that block GluN2B-containing N-methyl-d-aspartate (NMDA) receptors by interacting with the ifenprodil binding site located on the GluN2B subunit are of great interest for the treatment of various neuronal disorders. In this study, a novel class of GluN2B-selective NMDA receptor antagonists with the benzo[7]annulene scaffold was prepared and pharmacologically evaluated. The key intermediate, N-(2-methoxy-5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)acetamide (11), was obtained by cyclization of 3-acetamido-5-(3-methoxyphenyl)pentanoic acid (10 b). The final reaction steps comprise hydrolysis of the amide, reduction of the ketone, and reductive alkylation, leading to cis- and trans-configured 7-(ω-phenylalkylamino)benzo[7]annulen-5-ols. High GluN2B affinity was observed with cis-configured γ-amino alcohols substituted with a 3-phenylpropyl moiety at the amino group. Removal of the benzylic hydroxy moiety led to the most potent GluN2B antagonists of this series: 2-methoxy-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine (20 a, Ki=10 nm) and 2-methoxy-N-methyl-N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine (23 a, Ki=7.9 nm). The selectivity over related receptors (phencyclidine binding site of the NMDA receptor, σ1 and σ2 receptors) was recorded. In a functional assay measuring the cytoprotective activity of the benzo[7]annulenamines, all tested compounds showed potent NMDA receptor antagonistic activity. Cytotoxicity induced via GluN2A subunit-containing NMDA receptors was not inhibited by the new ligands

Colour-tunable asymmetric cyclometalated Pt(II) complexes and STM-assisted stability assessment of ancillary ligands for OLEDs

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