The canonical variables,the symplectic structure and the initial value formulation of the generalized Einstein-Cartan theory of gravity

Canonical variables for the generalized (non-metric) Einstein-Cartan theory of gravity are defined. The space of solutions is equipped with a closed differential 2-form . The symplectic 2-form has a diagonal representation in terms of canonical variables. A geometric interpretation of the canonical variables is presented and the 3+1 formulation of the field equations is given.     

4‐Benzoyl‐3,4‐dihydro‐2H‐1,4‐benzoxazine‐2‐carbonitrile: refinement using a multipolar atom model

The structural model for the title compound, C₁₆H₁₂N₂O₂, was refined using a multipolar atom model transferred from an experimental electron‐density database. The refinement showed some improvements of crystallographic statistical indices when compared with a conventional spherical neutral‐atom refinement. The title compound adopts a half‐chair conformation. The amide N atom lies almost in the plane defined by the three neighbouring C atoms. In the crystal structure, molecules are linked by weak intermolecular C—H...O and C—H...π hydrogen bonds.     

Noise map validation by continuous noise monitoring

This paper presents a comparison of two noise assessments in the Gdansk agglomeration in Poland. One is based on the noise map produced by computational method for the city in 2007, the second one is based on real data from continuous measurements acquired by a noise monitoring network operating in the city since 2008. Differences are shown and analyzed. Additionally, seasonal and weekday influence on noise indicators (L_DEN, L_D, L_E and L_N) is analyzed and discussed in this paper.     

Three-dimensional NMR Spectroscopy of organic molecules by random sampling of evolution time space and multidimensional Fourier transformation

In this communication we present the application of a new method, which enables one to acquire 3D NMR spectra in a reasonable time and preserves high resolution in indirectly detected domains. The new method is based on random distribution of time domain data points followed by Quaternion FT with respect to two time variables in one step.The experimental examples include three-dimensional spectra of strychnine in CDCl3, TOCSY-HSQC, COSY-HMBC, and the new technique proposed here: heteronuclear single quantum multiple bond correlation (HSQMBC). The obtained spectra are compared to those recorded at the same time employing the conventional acquisition scheme. We show that high-quality 3D spectra of organic compounds can be obtained in reasonable experimental time and that they are of great interest in cases when direct analysis of 2D spectra is difficult.     

1–D Framework l-arginine zinc(II) units bridged by oxalate: synthesis,structure, properties,and theoretical studies

We synthesized a l-arginine containing Zn²⁺ complex and oxalate ions. {[Zn₂(l-Arg)₂(ox)₂]·8H₂O}_n (1) (l-Arg =l-arginine, ox = oxalate) crystallize in the monoclinic space group P2₁ with a = 8.979(2), b = 9.840(2) (Å), c = 18.509(3) (Å), β = 95.58(3) (Å), V = 1627.6(6) ų, and Z = 2. The zinc centers are six-coordinate via one l-arginine zwitterion and two bridging oxalates. The binuclear [Zn₂(l-Arg)₂(ox)₂] units are linked via oxalate and form 1-D “stair-like” linear chains. The complex was characterized using FT-IR, FT-Raman, UV–vis spectroscopy, and thermal analysis techniques, as well as DFT methods. Electronic bands above 31,000 cm^?1 originate in ^1,3A_u (n→π*) transitions within oxalate ions. Theoretical studies were performed for the model compound {[Zn(l-Arg)(Hox)₂]·4H₂O} using the fragment of the crystallographic structure of 1. The interaction energy (ΔE) values for l-arginine and two oxalate ions are comparable at -145 kcal mol^?1. Natural bond orbital (NBO) analysis of the electronic structure and bonding is also discussed.     

Light‐Controlled Histone Deacetylase (HDAC) Inhibitors: Towards Photopharmacological Chemotherapy

Cancer treatment suffers from limitations that have a major impact on the patient’s quality of life and survival. In the case of chemotherapy, the systemic distribution of cytotoxic drugs reduces their efficacy and causes severe side effects due to nonselective toxicity. Photopharmacology allows a novel approach to address these problems because it employs external, local activation of chemotherapeutic agents by using light. The development of photoswitchable histone deacetylase (HDAC) inhibitors as potential antitumor agents is reported herein. Analogues of the clinically used chemotherapeutic agents vorinostat, panobinostat, and belinostat were designed with a photoswitchable azobenzene moiety incorporated into their structure. The most promising compound exhibits high inhibitory potency in the thermodynamically less stable cis form and a significantly lower activity for the trans form, both in terms of HDAC activity and proliferation of HeLa cells. This approach offers a clear prospect towards local photoactivation of HDAC inhibition to avoid severe side effects in chemotherapy.