#2Kaushik Pal(UFRJ: Federal University of Rio de Janeiro)H-Index: 27
Last. Samo Kralj(University of Maribor)H-Index: 27
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Abstract We consider the defect core structures of topological line defects characterized by a winding number k=1. In the experimental part of the work, we illustrate a simple and robust method of creating a laboratory-scale air-flow vortex, simulating a dust devil. We stabilized an escaped-type non-singular vortex-type configuration in the small-scale confined convective system with a converging inflow with imposed shear but lack of horizontal vorticity. Furthermore, we show that analogous defe...
Abstract The present study describes synthesis, characteristic and structural determination of different type of complexes formed in systems GeO2–H4Cit–X–phen–C2H5OH–H2O (where X is Cu(CH3COO)2, Cu(NO3)2, Zn(CH3COO)2, Zn(NO3)2, ZnCl2; H4Cit is citric acid; phen is 1,10-phenanthroline) depending on the anion of the initial 3d-metal salt. The complex compounds [Cu(phen)2Ge(Cit)2Cu(phen)2]·13H2O·C2H5OH·CH3OH (1), [Cu(H2O)(phen)2]2[{Ge(HCit)2}(NO3)2]·4H2O (2), [Zn(phen)3][Ge(HCit)2]·3H2O (3) were ob...
#2Ruby Aslam(AMU: Aligarh Muslim University)H-Index: 10
Last. Chandrabhan Verma(UPM: King Fahd University of Petroleum and Minerals)H-Index: 20
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Abstract Computational modelings have immersed as powerful tools for designing of efficient corrosion inhibitors for several metals in many electrolytes. One of the greatest advantages of the modeling techniques is that effectiveness of compounds to be used as inhibitors towards metallic corrosion inhibition can be theoretically derived before their chemical synthesis. Quantum chemical calculations using density functional theory (DFT) gives informations about the molecular sites responsible for...
#1Dang T. Nguyen(VNUHCM-UT: Ho Chi Minh City University of Technology)
#2Quan T. Pham(VNUHCM-UT: Ho Chi Minh City University of Technology)
ABSTRACT Etherification mechanism of primary alcohols R-CH2-OH with the hydroxyl groups of cellulose chain (n=1-3) in acidic condition were investigated by using density functional theory (DFT) and two-layer ONIOM approach. Geometry and energy of the reactants, products, reactant complexes, product complexes and transition state (TS) structures were optimized and calculated at the B3LYP/6-311g(d,p) level, ONIOM (B3LYP/6-311g(d,p):PM3MM) level, and CCSD(T)/6-311+g*//B3LYP/6-311g(d,p) level. The c...
#1Songül Şahin(OMU: Ondokuz Mayıs University)H-Index: 2
#2Necmi Dege(OMU: Ondokuz Mayıs University)H-Index: 13
Abstract The submitted study reports the synthesis, crystal structure determination by the spectroscopic and non-spectroscopic methods, comparison of computational and experimental results, enclosure of the intermolecular interactions, comprehensive surface analysis by Hirshfeld method and electrostatic potential map, the examination of the electronic properties by Frontier Molecular Orbital (FMO) theory and Ultraviolet-Visible (UV-Vis) methods of an organic-structured molecule: (E)-1-(5-nitro-2...
Abstract Currently we observe the emergence of different infectious diseases, whose remedies are not available. On the other hand, an increasing number of potential applications for polyoxometalates in human medicine have been reported in the literature. In the present study, we have synthesized an hexa [4-methylimidazolium] decavanadate trihydrate, (C4H7N2)6V10O28.3H2O for an eventual therapeutic application. The structure of this compound has been characterized by: crystal X-ray diffraction, I...
Last. Rodrigo S. Corrêa(UFOP: Universidade Federal de Ouro Preto)H-Index: 20
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Abstract Herein, a new monoclinic form (C2/c), Form H-II, of the heterobimetallic cis-[RuCl2(dppf)(bipy)] complex was obtained and compared in terms of molecular conformation, as well as intra and intermolecular geometries with two orthorhombic forms (Pna21) previously reported, Form S and H-I. The crystal packing of Form H-II is based on weak intermolecular interactions that were explored by Hirshfeld surface and 2D-fingerprint plots analysis, revealing the presence of weak H…H, C…H, C…C and Cl...
Last. P. Lakshmi Praveen(VSSUT: Veer Surendra Sai University of Technology)H-Index: 9
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Abstract A theoretical approach towards molecular rigidity and mesogenic behaviour of symmetric dimer molecules viz., α,ω-bis (4-cyanobiphenyl-4’-yloxycarbonyl) propane (3dimer) and α,ω-bis (4-cyanobiphenyl-4’-yloxycarbonyl) hexane (6dimer) has been analyzed with regard to orientational and translational motions. The crystallographic information files of these molecules have been used to report the structures. The formalism of CNDO/2 approach has been executed to estimate the charges and dipole ...