Chemical functionalization

In this paper, the calculation was done to determine the magnetic exchange of the studied molecules, Schiff base complexes via DFT calculations. Using the ZORA approach with the BP86 functionals and appropriate basis set def2-tzvp and Coulomb fitting, the optimized geometries were obtained with reliable accuracy and precision. The dipole moment was calculated.

5p vikwong 29-09-2024 4 1   Download

The replacement of noble metals in homogeneous catalysts for the current CO2 hydrogenation reaction with 3D transition metals (Fe, Co, Ni and Mn), with lower costs, have attracted a great attention of many research groups to the interconversion of chemical and electrical energy, like CO2 and H2.

5p vikwong 29-09-2024 3 2   Download

This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge-Ge. The ground electronic state of the global minimum isomer is the 2B2 state in the C2v symmetry. The most stable isomer of Sc2Ge6 − has been used to study the CO adsorption. The calculated results indicate that the Sc2Ge6 − cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule.

7p dianmotminh02 03-05-2024 4 2   Download

This article presents computational insights into the geometric and electronic structures of NbSi4 −/0 clusters using density functional theory and the CASSCF/CASPT2 method. The anionic and neutral ground states are identified as the 1A′ and 2A′ states, respectively, within a trigonal bipyramidal isomer where the Nb atom occupies the equatorial position. The adiabatic detachment energy for the transition from the anionic ground state 1A′ to the neutral ground state 2A′ is estimated to be 2.30 eV.

8p dianmotminh02 03-05-2024 5 2   Download

This study investigated the in vitro effects of ZnO NP and chemical UV filters commonly used sunscreens on the function of immortalised and primary skin cells. ZnO particulates (30 nm, 80 nm and 200 nm) were compared to the chemical UV filters: butylmethoxydibenzoylmethane (BMDBM) ethylhexylmethoxycinnamate (EHMC), ethylhexylsalicylate (EHS), homomenthylsalicylate (HMS) and 4-methylbenzylidenecamphor (MBC). Human epidermal keratinocytes (NHEK), epidermal melanocytes (NHEM), dermal fibroblasts (NHDF) and the immortalised keratinocyte HaCaT cell line were used in this study.

324p runthenight05 01-03-2023 8 2   Download

The specific research objectives of this study are: 1. The development of a high throughput method for evaluation of alloys (5xxx Al as model materials in this work) subject to pitting; 2. Understanding the roles of variation in functional groups' in determining the inhibition efficiency; 3. Elucidating the inhibition mechanisms; and 4. Unveiling the role of intermetallic present in Al matrix and their contribution to the inhibition mechanism, particularly the long-term durability of the inhibitor systems.

104p runthenight04 02-02-2023 9 2   Download

Research purpose: Using computational chemistry methods to study the mechanism of hydrogenation CO on the transition metal catalyst systems of Ni, Cu, Co, bimetallic catalysts NiCu, CoCu and catalytic systems bearing cluster on oxide carriers: MgO, Al2O3 and activated carbon (AC); compare and clarify the role of catalyst centers in single or bimetallic catalyst systems; clarifies the role of carriers (MgO, Al2O3 and AC) in the hydrogenation of CO.

27p thebadguys 08-06-2021 26 4   Download

Purpose: Using the density functional method (DFT) to find out the mechanism of CO2 hydrogenation reaction, the main product, by-products, the optimal reaction path, compare and evaluate the catalytic ability of the Ni5 cluster, Ni5/MgO, and Ni5/AC.

25p thebadguys 08-06-2021 12 3   Download

Ten aromatic aldazines: 4-nitrobenzal-, 3-nitrobenzal-, 2-nitrobenzal-, 4-dimethylaminobenzal-, 4-methoxybenzal-, 3-methoxybenzal-, 4-fluorobenzal-, 4-chlorobenzal-, 4-bromobenzaldazine and 7-carboxymethoxy-6-hydroxy-3-sulfoquinolin-5-carbaldazine, were synthesized by condensing two equivalents of an appropriate aldehyde with one equivalent of hydrazine hydrate. The structure of the received aldazines was determined by IR, 1H-NMR and ESI MS spectra.

6p tamynhan8 04-11-2020 14 2   Download

Here, we discuss one of the simplest approaches for chemical functionalization of in-situ prepared polyaniline (Pani) and its nanocomposites with multi-walled carbon nanotubes (MWCNT) and graphene (GN) in chlorosulphonic acid.

11p tamynhan4 06-09-2020 15 1   Download

The genus Litsea Lam. (Lauraceae) and Lepisanthes Blume (Sapindaceae) are wildly distributed in Vietnam, especially in the mountainous areas. The reports in the literatures indicated that these two genus contain many constituents with interesting structures and potential biological activities. In order to find interesting substances for development of new pharmaceutical ingredients or functional food products we would like to conduct the resarch thesis ‘‘Study on Chemical constituents and biological activities of Litsea glutinosa (Lour.) Rob. (Lauraceae) and Lepisanthes rubiginosa (Roxb.

26p xacxuoc4321 11-07-2019 29 6   Download

Why study chemistry in an anatomy and physiology course? The answer is simple. Your entire body is made up of chemicals, thousands of them, continuously interacting with one another at an incredible pace. Although it is possible to study anatomy without much reference to chemistry, chemical reactions underlie all physiological processes—movement, digestion, the pumping of your heart, and even your thoughts. This chapter presents the basic chemistry and biochemistry (the chemistry of living material) you need to understand body functions.

62p tangtuy07 02-04-2016 52 3   Download

Mer belongs to the Tyro 3 family of receptor tyrosine kinases (RTKs). Together with Axl and Rse, the three RTKs are believed to play important functional roles in the male gonads because gene knockout male mice lacking all of these receptors are infertile. In the present study, postnatal expression of Axl and Rse in mouse testes decreased during maturation while expression of Mer increased age-dependently during testicular development.

12p system191 01-06-2013 43 2   Download

Human immunodeficiency virus type 1 protein R (HIV-1 Vpr) promotes nuclear entry of viral nucleic acids in nondividing cells, causes G2 cell cycle arrest and is involved in cellular differentiation and cell death. Vpr subcellular localization is as variable as its functions. It is known, that consistent with its role in nuclear transport, Vpr localizes to the nuclear envelope of human cells. Further, a reported ion channel activity of Vpr is clearly dependent on its localization in or at membranes.

6p system191 01-06-2013 33 4   Download

Department of Nutritional Science, Faculty of Health and Welfare Science, Okayama Prefectural University, Soja, Japan; 2Division of Biological Science, Institute of Scientific and Industrial Research, Osaka University, Japan; 3Laboratory of Cell Dynamics, Graduate School of Bioagricultural Sciences, Nagoya University, Japan The function of the translation products of six different cDNAs for Acetabularia V-ATPase proteolipid subunit (AACEVAPD1 to AACEVAPD6 ) was examined using a Saccharomyces cerevisiae VMA3-deficient strain that lacked its own gene for one of the proteolipid subunits of V-AT...

8p system191 01-06-2013 40 5   Download

Department of Molecular and Cellular Neurobiology, Nencki Institute of Experimental Biology, Warsaw, Poland; Department of Biochemistry and Molecular Biology, University of Debrecen, Hungary; 3Department of Inorganic Chemistry, and 4Research Group for Antibiotics, Department of Chemistry, University of Debrecen, Hungary; 5 International Institute of Molecular and Cell Biology, Warsaw, Poland This study characterizes the calcium-bound CR I – II domain (residues 1–100) of rat calretinin (CR).

9p system191 01-06-2013 40 4   Download

The isoprenoid methyl farnesoate (MF) has been implicated in the regulation of crustacean development and reproduction in conjunction with eyestalk molt inhibiting hormones and ecdysteroids. Farnesoic acid O-methyltransferase (FAMeT) catalyzes the methylation of farnesoic acid (FA) to produce MF in the terminal step of MF synthesis. We have previously cloned and characterized the shrimp FAMeT. In the present study, recombinant FAMeT (rFAMeT) was produced for bioassay and antiserum generation.

9p research12 01-06-2013 41 3   Download

Cytochrome c is widely distributed in bacterial species, from mesophiles to thermophiles, and is one of the best-characterized redox proteins in terms of biogenesis, folding, structure, function, and evolution. Experimental molecular biology techniques (gene cloning and expression) have become applicable to cytochrome c, enabling its engineering and manipulation. Heterologous expression systems for cytochromes c in bacteria, for use in mutagenesis studies, have been established by extensive investigation of the biological process by which the functional structure is formed. ...

7p research12 01-06-2013 32 3   Download

Four substrate analogs, 4-(2-naphthyloxy)-2-butyn-1-amine (1), 1,4-diamino-2-chloro-2-butene (2), 1,6-diamino-2,4hexadiyne (3), and 2-chloro-5-phthalimidopentylamine (4) have been tested as inhibitors against mammalian, plant, bacterial, and fungal copper-containing amine oxidases: bovine plasma amine oxidase (BPAO), equine plasma amine oxidase (EPAO), pea seedling amine oxidase (PSAO), Arthrobacter globiformis amine oxidase (AGAO), Escherichia coli amine oxidase (ECAO), and Pichia pastoris lysyl oxidase (PPLO).

14p research12 01-06-2013 43 6   Download

The regulator of ubiquitous kinase (Ruk) protein, also known as CIN85 or SETA, is an adaptor-type protein belonging to the CD2AP/CMS family. It was found in complexes with many signaling proteins, including phos1 phoinositol (PtdIns) 3-kinase (EC 2.7.1.137), Cbl, GRB2, p130Cas and Crk. Functional analysis of these interactions, implicated Ruk in the regulation of apoptosis, receptor endocytosis and cytoskeletal rearrangements.

7p research12 01-06-2013 27 4   Download