8,699 research outputs found
Theoretical study of nonpolar surfaces of aluminum nitride: Zinc blend (110) and wurtzite (10(1)over-bar-0)
No full textAll-electron density-functional calculations are performed to study atomic structure and electronic properties of the nonpolar surfaces, namely zinc blende (110) and wurtzite (10 (1) over bar 0) of AlN. Both surfaces are modeled using a two-dimensional periodic slab allowing the relaxation of the first two surface layers in the calculations. The results predict a small layer rotation angle accompanied by a contraction of Al-N bond length for both surfaces. These results do not follow the well-accepted rotation-relaxation model that predicts large layer rotation angles (similar to 28 degrees) with no change in the bond length for most of the III-V semiconductor surfaces. Analysis of the relaxed configurations of the AlN surfaces in terms of atomic geometry, density of states, and charge density plots shows a presence of partial double-bond character in the surface Al-N bond. A similarity of these results with an earlier study on GaN nonpolar surfaces [J. E. Jaffe, R. Pandey, and P. Zapol, Phys. Rev. B 53, R4209 (1996)] led us to suggest the contraction-relaxation model where the relaxation proceeds via strengthening of the surface bond. The primary driving force of such a type of relaxation appears to be the ability of nitrogen to form a double bond that facilitates redistribution of the charge density associated with anion dangling bond to the surface bond
The <i>n</i>-Dimensional Hilbert Transform of Distributions, Its Inversion and Applications
No full textPandey and Chaudhary [13] recently developed the theory of Hilbert transform of Schwartz distribution space (DLp)',p > 1 in one dimension using Parseval's types of relations for one dimensional Hilbert transform [17] and noted that their theory coincides with the corresponding theory for the Hilbert transform developed by Schwartz [16] by using the technique of convolution in one dimension.The corresponding theory for the Hilbert transform in n-dimension is considerably harder and will be successfully accomplished in this paper.</jats:p
Allele Mining for Crop Genomic Designing in Peanut
No full textThe dissection of naturally existing allelic variations in the candidate genes responsible for crucial agronomic traits is made possible by allele mining. Allele mining may now be used to analyze the precise allelic variations of functional genes found in a variety of peanut cultivars as a result of the finding, isolation, and characterization of several genes in peanut. The complex alleles serve as a reservoir of diversity to produce an array of functional genes. One of the primary mechanisms governing the evolution and development of R genes is regular sequence exchange. The generation of allele-specific markers for use in marker-assisted selection, together with the identification of new alleles and haplotypes, can be accomplished by allele mining. In modern plant breeding that is driven by genomics, allele mining can be seen as a crucial link between the efficient usage of genetic and genomic resources. The information presented here is crucial for giving the peanut breeder a valuable introduction to allele mining and its methods for the ground-breaking finding of novel alleles concealed in hereditary variation, which is essential for crop development. This chapter explores the theoretical underpinnings and use of allele mining techniques for the identification of alleles and their possible implications for peanut improvement
Experimental and theoretical exploration of molecular structure and anticancer properties of two N, N′–disubstituted thiocarbamide derivatives
No full textTwo new compounds N-(2-chloro-4-nitrophenyl)-N’-(phenoxycarbonyl) thiocarbamide (1) and N-(2-chloro-4-nitrophenyl)-N’-(4-nitrobenzoyl) thiocarbamide (2), have been derived by the reaction of phenoxycarbonyl isothiocyanate/4-nitrobenzoyl isothiocyanate with 2-chloro-4-nitroaniline. The structures of these compounds were determined by spectroscopic (FT-IR, 1H and 13C NMR, UV–Visible) and single crystal X-ray studies. Both the crystal structures are symmetrical and planar with anti-periplanar orientation of C[dbnd]O and C[dbnd]S group. The molecular structure and vibrational properties of the compounds studied at B3LYP/6-311G ++ (d, p) level of density functional theory further concrete the experimental results. These compounds were screened for their in vitro cytotoxicity activity against seven human cancer cell lines; cervical (2008 and C13*), colorectal (HT29 and HCT116) and ovarian carcinoma (A2780, A2780/CP and IGROV-1). Compound 2 exhibited significant activity against all the cell lines whereas compound 1 demonstrated appreciable activity only against ovarian carcinoma cell lines
sj-docx-1-pie-10.1177_09544089231193507 - Supplemental material for Effect of soaking time on deep cryogenic treatment of Nimonic-90 alloy
No full textSupplemental material, sj-docx-1-pie-10.1177_09544089231193507 for Effect of soaking time on deep cryogenic treatment of Nimonic-90 alloy by Gurkirat Singh and Kailash N Pandey in Proceedings of the Institution of Mechanical Engineers, Part E: Journal of Process Mechanical Engineering</p
Monodentate Coordination of N, N′-Disubstituted Thiocarbamide Ligands: Syntheses, Structural Analyses, In Vitro Cytotoxicity and DNA Damage Studies of Cu(I) Complexes
No full textStructural analysis of three novel substituted thiocarbamide ligands N-(naphthyl)-N′-(isobutoxycarbonyl) thiocarbamide (H2L1), N-(4-methoxyphenyl)-N′-(isobutoxycarbonyl) thiocarbamide (H2L2) & N-(2-methoxy-4-nitrophenyl)-N′-(isobutoxycarbonyl) thiocarbamide (H2L3) and their copper(I) complexes [(H2L1)2CuCl] (1), [(H2L2)2CuCl] (2) and [(H2L3)2CuCl] (3) was performed using various spectroscopic techniques (FT−IR, 1H and 13C NMR, UV-Visible),TG analysis and single crystal X-ray studies of (H2L1) and [(H2L1)2CuCl] (1). The copper(I) complexes possess trigonal planar geometry coordinating through two thione sulfur atoms from two ligand molecules and one chloride ion. Two intramolecular hydrogen bonding interactions present between (−N1H) and carbonyl oxygen (−N2H) and coordinated chlorine stabilize the trigonal planar structure of the complexes. Cyclic voltammogram of complexes 1–3 displayed quasireversible redox behaviour corresponding to CuI/CuII couple. Determination of in vitro cytotoxicity of ligands and their complexes using five human carcinoma cell lines 2008, C13* (cervical carcinoma), A2780, A2780/CP and IGROV-1 (ovarian carcinoma) revealed that copper(I) complexes were more potent inhibitors than the ligands against all the cell lines. The most effective were complexes 2 and 3. The comet assay test of complexes 2 and 3 against 2008, C13* and IGROV-1 cell lines indicated significant damage to the DNA structure
Synthesis, characterization, Hirshfeld surface, cytotoxicity, DNA damage and cell cycle arrest studies of N, N-diphenyl-N'-(biphenyl-4- carbonyl/4-chlorobenzoyl) thiocarbamides
No full textThe condensation reaction of biphenyl-4-carbonyl isothiocyanate/4-chlorobenzoyl isothiocyanate with
diphenylamine yielded two new compounds; N-diphenyl-N'-(biphenyl-4-carbonyl) thiocarbamide (1)
and N, N-diphenyl-N'-(4-chlorobenzoyl) thiocarbamide (2). Structure of the compounds were determined
by analytical, spectroscopic (UVeVisible, FTIR, 1H, & 13C NMR), powder and single-crystal X-ray
diffraction methods. Hirshfeld surface analysis and their associated two dimensional fingerprint plots of
compounds were used as theoretical approach to assess driving force for crystal structure formation via
the intermolecular interactions in their crystal lattices. The compounds were screened for their in vitro
cytotoxicity activity against a panel of five human cancer cell lines namely; cervical (2008 and C13*) and
ovarian carcinoma (A2780, A2780/CP and IGROV-1). Both the compounds exhibited promising activity
against cervical and IGROV-1 cancer cells whereas for the other two cell lines appreciable activities were
observed. The cell cycle arrest at G0/G1 phase is supported by the DNA damage and apoptosis studies of
the compounds against 2008, C13* and IGROV-1 cell line
Metallation of the acyclic phosphazene ligand HN[P(NMe2)2NSiMe3]2. Synthesis and crystal structure of {NaN[P(NMe2)2NSiMe3]2}2, {KN[P(NMe2)2NSiMe3]2} and Ca{N[P(NMe2)2NSiMe3]2}2
No full textThe reaction of HN[P(NMe2)2NSiMe3]2 with NaH and KH in 1 : 1 molar ratio yielded a dimer {NaN[P(NMe2)2NSiMe3]2}21 and a polymer {KN[P(NMe2)2NSiMe3]22 with a zigzag chain structure, respectively. The reaction of Ca[N(SiMe3)2]2·2thf (thf = tetrahydrofuran) with the phosphazene in 1 : 2 molar ratio in hexane resulted in the formation of a monomeric spirocyclic phosphazene complex Ca{N[P(NMe2)2NSiMe3]2}23 where the mode of chelation is tridentate. The crystal structures of 1–3 have been determined
N-(naphthyl)-N′-(methoxy carbonyl)thiocarbamide and its Cu(I) complex: synthesis, spectroscopic, X-ray, DFT andin vitrocytotoxicity study
No full textThe structural characterization of two new compounds N-naphthyl-N′-methoxycarbonyl thiocarbamide (NMCT) (1) and its Cu(I) complex, bis(N-naphthyl-N′-methoxycarbonyl thiocarbamide) copper(I) chloride [(NMCT)2CuCl] (1a) have been done by spectroscopic techniques (FT-IR, 1H NMR, 13C NMR and electronic spectroscopy) and X-ray crystallography. To get a deeper insight of vibrational frequencies and electronic transitions, DFT and TD-DFT studies have also been performed. X-ray study revealed trigonal planar geometry around copper(I). The ligand coordinates through thione sulfur only. The cytotoxicity of 1 and 1a has been assayed in five human carcinoma cell lines, 2008, C13* (cervical carcinoma), A2780, A2780/CP and IGROV-1 (ovarian carcinoma). Both the compounds exhibited cytotoxicity. The inhibitory activity of copper complex was better than ligand against all the cell lines
Epyris mackenziei Singh & Colombo & Shreevihar & Pandey & Tribull 2021, comb. nov.
No full text<p> <b> 29. <i>Epyris mackenziei</i> (Kurian, 1955) comb. nov.</b> </p> <p>Fig. 29, A–I</p> <p> <i>Chlorepyris mackenziei</i> Kurian, 1955, 4: 101, 103, 104, Figs: 130–135.</p> <p>Type locality: Chapra, Bihar, India (♀ holotype, NFIC-FRI).</p> <p> <b>Diagnosis</b>. Female. Length about 6.8 mm. General colour black with apex of metasoma reddish-brown. Head wider than long; frons weakly coriaceus; ocelli distinct; eye glabrous; median clypeal lobe conspicuous, anterior margin rounded, longer than lateral ones; mandible tridentate; antenna with sparse pubescence, scape 3.0 × longer than pedicel, pedicel longer than first flagellomere. Pronotum weakly coriaceous; mesonotum shorter than pronotal dorsal area; notauli complete, as long as parapsidal signum; mesoscuto-mesoscutellar suture not sulcate, foveae elliptical, very small. Metapectal-propodeal disc wider than long; metapostnotal median carina present; first abdominal spiracle dorsally placed. Tarsal claw bifid. Wings nearly brownish; forewing with pterostigma dark brown; hind wing with three hamuli. Metasoma polished. Male. Unknown.</p> <p> <b>Material examined.</b> Holotype: [INDIA,] <i>Bengal</i> {<i>Bihar</i>}, Chapra, Mackenzie coll.</p> <p> <b>Type conditions.</b> Holotype partly dissected on slide Nº. 81/B and remaining rested on the pin. <i>Pinned</i>: Mesosoma, without any wing or leg. <i>On slides</i>: S1 C1—one proleg without coxae; one femur. S1 C2—head with scape, and metasoma. S2 C1—one forewing and one hind wing. S2 C2—one proleg legs without coxa, second leg without coxa and femur; three fragments of antenna—first with scape, pedicel and first flagellomere, second with four flagellomeres and third with apical eight flagellomeres. S3 C1—four coxae.</p> <p> <b>Remarks.</b> Kurian (1952, p. 103–104) provided a detailed description of the holotype with drawings. We observed the scape without spine-shaped pectens, mesoscuto-scutellar suture with two foveae, not sulcate, and the forewing with the 2r-rs&Rs 2 v long, which supports placing this species in <i>Epyris</i>.</p> <p> <b>Hosts.</b> Unknown.</p>Published as part of <i>Singh, Sudhir, Colombo, Wesley D., Shreevihar, Santhosh, Pandey, Vijay P. & Tribull, Carly M., 2021, Rediscovery of Kurian's types of Hymenoptera at Forest Research Institute, Dehradun, India with notes on Indian bethylid fauna, pp. 1-90 in Zootaxa 5019 (1)</i> on page 51, DOI: 10.11646/zootaxa.5019.1.1, <a href="http://zenodo.org/record/5222728">http://zenodo.org/record/5222728</a>
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