The synthesis and structural properties of a chlorido-bis-{N-[(4-meth-oxy-phen-yl)imino]-pyrrolidine-1-carboxamide}-zinc(II) (aceto-nitrile)-trichlorido-zincate coordination complex.

The title complex, [ZnCl(C12H15N3O2)2][ZnCl3(CH3CN)], was synthesized and its structure was fully characterized through single-crystal X-ray diffraction analysis. The complex crystallizes in the ortho-rhom-bic system, space group Pbca (61), with a central zinc atom coordinating one chlorine atom and two pyrrolidinyl-4-meth-oxy-phenyl azoformamide ligands in a bidentate manner, utilizing both the nitro-gen and oxygen atoms in a 1,3-heterodiene (N=N-C=O) motif for coordinative bonding, yielding an overall positively (+1) charged complex. The complex is accompanied by a [(CH3CN)ZnCl3]- counter-ion. The crystal data show that the harder oxygen atoms in the heterodiene zinc chelate form bonding inter-actions with distances of 2.002 (3) and 2.012 (3) Å, while nitro-gen atoms are coordinated by the central zinc cation with bond lengths of 2.207 (3) and 2.211 (3) Å. To gain further insight into the inter-molecular inter-actions within the crystal, Hirshfeld surface analysis was performed, along with the calculation of two-dimensional fingerprint plots. This analysis revealed that H⋯H (39.9%), Cl⋯H/H⋯Cl (28.2%) and C⋯H/H⋯C (7.2%) inter-actions are dominant. This unique crystal structure sheds light on arrangement and bonding inter-actions with azo-formamide ligands, and their unique qualities over similar semicarbazone and azo-thio-formamide structures.

Evaluation of azothioformamides and their copper(I) and silver(I) complexes for biological activity.

Redox-active azothioformamides (ATFs) contain an NNCS 1,3-heterodiene motif typically found in other molecular subclasses that exhibit a wide range of cytotoxic and anti-neoplastic effects, either alone or as chelation complexes with various metals. For this study, a small library of ATF compounds was synthesized and tested across a range of microbes, fungi, and cancer cell lines for biological activity, both alone and as metal chelates of copper(I) and silver(I) salts. Alone, the ATF compounds exhibited little antimicrobial activity, but all inhibited the cell growth of A549 lung carcinoma cells (IC50 values of 1-6 µM). As copper(I) and silver(I) coordination complexes, several of the ATFs showed antimicrobial activity against gram positive Staphylococcus aureus and Bacillus subtilis cells (IC50 âˆ¼ 5-20 µM) and the fungi Candida albicans (IC50 âˆ¼ 8-12 µM); as well as cytotoxicity against both lung carcinoma A549 cells and lymphoblastic leukemia K562 cells.

A rare case of sclerosing hemangioma of the lung with a review of literature.

A rare case of sclerosing hemangioma (SH) of the lung is described in a 23-year-old gentleman, who presented with cough with expectoration, breathlessness, and left-sided chest pain with recurrence. We present a brief review of SH, an uncommon but histologically distinctive neoplasm of the lung. SH of the lung is generally considered to be a benign lesion, and surgical excision is curative without the need for additional treatment.

Management of umbilical granuloma through chemical cauterization (Ksharakarma)-A case study.

An umbilical granuloma is a most common umbilical abnormality in neonates which occurs due to overgrowth of umbilical tissue during the healing process. In Ayurveda, umbilical granuloma can be correlated with conditions like Pindalika(one of the complication of improper cutting of umbilical cord) or NabhigataArsha(extra growth on umbilicus). Aneight-years-old male child presented with a complaint of reddish swelling on umbilicus with discharge and occasional bleeding from umbilicus sincebirth. On examination a single swelling on umbilicus measuring 1 × 0.8 × 0.5 cm, cherry red in color with serous discharge was present. It was soft, non-tender and moist. Surrounding skin was occupied with unhealthy accumulation of chronic discharges.Under aseptic precautions, Apamarga Pratisaraneeya Kshara (alkaline preparation having Achyranthes aspera plant) was applied on the umbilical granuloma. This treatment procedure was repeated for next two days. At seventh day from the first day of the Kshar application, it was completely healed. Umbilical granuloma was successfully treated with Kshara Karma.

Theoretical investigation on mechanism and kinetics of the Cl-initiated hydrogen abstraction reactions of ethyl trifluoroacetate at 298 K.

Theoretical investigations were carried out on the gas-phase reactions of CF3C(O)OCH2CH3, ethyl trifluoroacetate (ETFA) with Cl atoms by means of modern density functional theory methods. The optimized geometries, frequencies and minimum energy path were obtained with the hybrid density functional model MPWB1K using the 6-31+G(d,p) basis set. The single point energy calculations were refined further using the G2(MP2) method. Two conformers relatively close in energy were identified for ETFA; both are likely to be important in the temperature range of our study. The existence of transition states on the corresponding potential energy surface was ascertained by performing intrinsic reaction coordinate calculations. The rate constant at 298 K calculated theoretically using canonical transition state theory was found to be in good agreement with experimentally measured values. Our calculations suggest that H abstraction from the -CH2 group is kinetically and thermodynamically more favorable than abstraction from the -CH3 group. The atmospheric lifetime of ETFA with Cl atoms was determined to be 1.98 years. To the best of our knowledge, this work represents the first determination of the rate coefficients for the gas-phase reaction of chlorine atoms in ETFA.

Theoretical investigation on the kinetics and branching ratio of the gas phase reaction of sevoflurane with Cl atom.

The present work deals with the theoretical investigation on the Cl initiated H-atom abstraction reaction of sevoflurane, (CF3)2CHOCH2F. A dual-level procedure has been adopted for studying the kinetics of the reaction. Geometrical optimization and frequency calculation were performed at DFT(BHandHLYP)/6-311G(d,p) while single-point energy calculation was made at CCSD(T)/6-311G(d,p) level of theory. The intrinsic reaction coordinate (IRC) calculation has also been performed to confirm the smooth transition from the reactant to product through the respective transition state. The rate constants were calculated using conventional transition state theory (TST). It has been found that 99 % of the reaction proceeded via the H-atom abstraction from the ­CH2F end of the sevoflurane. The rate constant of the dominant path is found to be 1.13 × 10⁻¹³ cm³ molecule⁻¹ s⁻¹. This is in excellent agreement with the reported experimental rate constant of 1.10 × 10⁻¹³ cm³ molecule⁻¹ s⁻¹ obtained by relative rate method using FTIR/Smog chamber and LP/LIF techniques.