Volume-13 ~ Issue-5 ~ May 2020

Abstract: ESR spectral measurements illuminated changes in a catalystduring formation of ethylene oligomersor polyethylene.A nickel(I) organic complex wasstudied under actual reaction conditions and at several temperatures showing changes related to catalyst structure that were unusually revealing of the details of catalysis, its degenerate electronic states and the associated mechanistic molecular reaction pathways.

Keyword: Nickel(i), ESR spectra, catalyst, polyethylene, molecular mechanism.

[1]. Carter, M.K. "Concepts of Catalysis", prepared for publication.
[2]. Carter, M. K. J. Molecular Catalysis A: Chemical 2001172, 193.
[3]. Carter, M. K. J. Molecular Catalysis A: Chemical2003200, 191.
[4]. The experimental work was conducted at Shell Development Company, Emeryville, CA in 1969. Participants who contributed to this project were Ron Bauer, Harold Chung, Joseph deMartino, Peter Glockner and Wiley Keim.
[5]. (a) Bauer, R. S., Chung, H., Glockner, P. W., Keim, W. and van Zwet, H., U.S. Patent number 3,644,563.

Abstract: Semi-empirical molecular orbital computations were conducted, employing the MOPAC program, for polymerization of ethylene on a model two-layer dichromium silicate catalyst of 40 atoms displaying D2h point group symmetry. Application of the basic concepts of a theoretical catalyst effort demonstrated chromium(II) with -bonded ethylene catalyzes conversion to a chromium(III) with a -bonded alkyl group as the first five steps of polymerization occur. A proposed molecular mechanism is presented.

[1]. I.V. Sedov, V.D. Makhaev and P.E. Matkovskii, Catalysis in Industry, 2012, Vol. 4, No. 2, pp. 129–140.
[2]. PM7 computations performed on a MOPAC computer program supplied by J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013).
[3]. Computational results have been stored at (xyz location). [4]. Bond lengths differing from 96 to 120 pm changes molecular energy levels in the third decimal place.
[5]. This -bond length was optimized to reduce the energy separation between degenerate levels.
[6]. A shorter bond length tends to weaken the catalytic function.

Abstract: The prepared 6-(2'- Hydroxy-3'/5'-Chloro-5'/3'-Hydroxymethyl Phenyl)-4Aryl 3, 4 Dihydro-2(1H)-Thiopyrimidines were evaluated for their drug-likeness properties by using Data warrior software of Osiris property explorer. The toxicity related risk as tumorogenicity, mutagenicity, irritation, and reproduction effectivity and various physico-chemical properties like clogP, solubility, drug-likeness and drug score were also calculated. The results of this study of drug-likeness properties of synthesized compounds were found encouraging.

Key Words: Drug-likeness, OSIRIS property calculator, Thiopyrimidines

[1]. S. M. Sondhi, M. J. Singh, A. Kumar, synthesis, anti-inflammatory and analgesic activities evaluation of some mono, bi, tricyclic
pyrimidine derivatives. Bioorganic and medicinal Chemistry. 2005; 13(22):6158-6166.
[2]. C. A. Lipinski, Drug-like properties and the causes of poor solubility and poor permeability. J. Pharmacol. Toxicol. Methods. 2000;
44:235–249.
[3]. B. Torzkoparan, M. Ertan, P. Kelicen, R. Decmirdamar, Farmaco. 1999; 54:588.
[4]. R. S. Vardanyan, V. J. Hruby, G. G. Danagulyan, Isomerization / recyclization of some 5-ethoxycarbonyl-pyrimidines. J. Heterocycl.
Chem., 2005;42(4): 557-562.
[5]. Borul, S. B. and Agarkar, S.V. Synthesis and study of Drug likeness property of "(E)-3-Substituted phenyl-1-Piperidino-2-Propen-1-
one Cinnamamide. Journal of Emerging Technologies and Innovative Research. 2020; 7(3):46-50.

Abstract: The oxidation of ibuprofen was monitored spectrophotometrically by potassium permanganate in basic medium at λmax 525 nm at 26°C.The stoichiometry was found at 1:2 in terms of one mole of ibuprofen
and two mole of permanganate ion.The products were identified by using LCMS.The effect of oxidant,substrate,sodium hydroxide,ionic strength and temperature were studied.Thermodynamics activation
parameters ΔH#(kJmol−1) and ΔS#(JK−1mol−1) were determined.From kinetic studies,spectral evidences and stoichiometry of the reactions suitable mechanism is proposed.

Keywords: Kinetics,Oxidation,Ibuprofen,KMnO4

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