Academic literature on the topic 'Covalent radius'
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Journal articles on the topic "Covalent radius"
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Natapoff, M. "The radius of an atom in covalent compounds." Chemical Physics Letters 233, no. 5-6 (February 1995): 653–57. http://dx.doi.org/10.1016/0009-2614(94)01512-t.
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Gillespie, Ronald J., and Edward A. Robinson. "Bond lengths in covalent fluorides. A new value for the covalent radius of fluorine." Inorganic Chemistry 31, no. 10 (May 1992): 1960–63. http://dx.doi.org/10.1021/ic00036a045.
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GILLESPIE, R. J., and E. A. ROBINSON. "ChemInform Abstract: Bond Lengths in Covalent Fluorides. A New Value for the Covalent Radius of Fluorine." ChemInform 23, no. 33 (August 21, 2010): no. http://dx.doi.org/10.1002/chin.199233003.
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Apátiga, Jorge Luis, Roxana Mitzayé del Castillo, Luis Felipe del Castillo, Alipio G. Calles, Raúl Espejel-Morales, José F. Favela, and Vicente Compañ. "Non-Covalent Interactions on Polymer-Graphene Nanocomposites and Their Effects on the Electrical Conductivity." Polymers 13, no. 11 (May 24, 2021): 1714. http://dx.doi.org/10.3390/polym13111714.
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It is well known that a small number of graphene nanoparticles embedded in polymers enhance the electrical conductivity; the polymer changes from being an insulator to a conductor. The graphene nanoparticles induce several quantum effects, non-covalent interactions, so the percolation threshold is accelerated. We studied five of the most widely used polymers embedded with graphene nanoparticles: polystyrene, polyethylene-terephthalate, polyether-ketone, polypropylene, and polyurethane. The polymers with aromatic rings are affected mainly by the graphene nanoparticles due to the π-π stacking, and the long-range terms of the dispersion corrections are predominant. The polymers with linear structure have a CH-π stacking, and the short-range terms of the dispersion corrections are the important ones. We used the action radius as a measuring tool to quantify the non-covalent interactions. This action radius was the main parameter used in the Monte-Carlo simulation to obtain the conductivity at room temperature (300 K). The action radius was the key tool to describe how the percolation transition works from the fundamental quantum levels and connect the microscopic study with macroscopic properties. In the Monte-Carlo simulation, it was observed that the non-covalent interactions affect the electronic transmission, inducing a higher mean-free path that promotes the efficiency in the transmission.
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Zhang, Yonghe. "Covalent Radii and New Applications." International Journal of Chemoinformatics and Chemical Engineering 7, no. 1 (January 2018): 42–51. http://dx.doi.org/10.4018/ijcce.2018010103.
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Ionocovalency theory is defined “…everything exists in ionocovalency, the harmony of ionic energy with the covalent environment.” The authors have succeeded in thoroughly studying ionic energy part of the ionocovalent theory, and will now focus target on the covalent environment part of the theory. The essence of chemical reactions and chemical bonds is the overlap of atomic orbitals, the electron density or the ionocovalent potential. The covalent radius rc is the unique parameter that can be considered as an atomic property derived from molecules for data reduction and can be assigned to the atoms interacting in molecules. In the present study, A new application view of covalent radii of multidimensional world is revealed by the ionocovalency theory which can quantitatively describe the chemical phenomena and qualitatively correlates to the universal observations.
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Al Nakeeb, Nischang, and Schmidt. "Tannic Acid-Mediated Aggregate Stabilization of Poly(N-vinylpyrrolidone)-b-poly(oligo (ethylene glycol) methyl ether methacrylate) Double Hydrophilic Block Copolymers." Nanomaterials 9, no. 5 (April 26, 2019): 662. http://dx.doi.org/10.3390/nano9050662.
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The self-assembly of block copolymers in aqueous solution is an important field in modern polymer science that has been extended to double hydrophilic block copolymers (DHBC) in recent years. In here, a significant improvement of the self-assembly process of DHBC in aqueous solution by utilizing a linear-brush macromolecular architecture is presented. The improved self-assembly behavior of poly(N-vinylpyrrolidone)-b-poly(oligo(ethylene glycol) methyl ether methacrylate) (PVP-b-P(OEGMA)) and its concentration dependency is investigated via dynamic light scattering (DLS) (apparent hydrodynamic radii ≈ 100–120 nm). Moreover, the DHBC assemblies can be non-covalently crosslinked with tannic acid via hydrogen bonding, which leads to the formation of small aggregates as well (apparent hydrodynamic radius ≈ 15 nm). Non-covalent crosslinking improves the self-assembly and stabilizes the aggregates upon dilution, reducing the concentration dependency of aggregate self-assembly. Additionally, the non-covalent aggregates can be disassembled in basic media. The presence of aggregates was studied via cryogenic scanning electron microscopy (cryo-SEM) and DLS before and after non-covalent crosslinking. Furthermore, analytical ultracentrifugation of the formed aggregate structures was performed, clearly showing the existence of polymer assemblies, particularly after non-covalent crosslinking. In summary, we report on the completely hydrophilic self-assembled structures in solution formed from fully biocompatible building entities in water.
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Uchida, Etsuo, Motoki Murasugi, and Shuichi Okuda. "Simultaneous Partitioning of Divalent Metal Ions between Alabandite and 1 mol/L (Ni, Mg, Co, Zn, Fe)Cl2 Aqueous Solutions under Supercritical Conditions." Minerals 10, no. 8 (August 5, 2020): 696. http://dx.doi.org/10.3390/min10080696.
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To clarify the element partitioning behavior between minerals and aqueous chloride solutions, we conducted experiments to investigate simultaneous partitioning of Ni2+, Mg2+, Co2+, Zn2+, Fe2+, and Mn2+ ions between alabandite (MnS) and 1 mol/L (Ni, Mg, Co, Zn, Fe)Cl2 aqueous solutions at 500–800 °C and 100 MPa. The bulk partition coefficients calculated using the following equation were in the order of Fe2+ > Co2+ > Ni2+ ≈ Zn2+ > Mn2+ >> Mg2+; KPN = (xMeS/mMeaq)/(xMnS/mMnaq). A partition coefficient-ionic radius (PC-IR) curve was plotted with the logarithmic value of the partition coefficient on the y-axis and the ionic radius at the six-fold coordinated site on the x-axis. The peak of this curve was located near the ionic radius of Fe2+ and not near the ionic radius of Mn2+. Zn2+ showed a slight negative partitioning anomaly, which increased in the order of sulfide minerals < arsenic sulfide minerals < arsenide minerals as the covalent bond became stronger. Ni2+ showed a positive partitioning anomaly, which indicated that it preferred an octahedral structure. The width of the PC-IR curve decreased in the order of sulfide minerals > arsenic sulfide minerals > arsenide minerals as the covalent bond became stronger, that is, the ion selectivity became stronger.
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Ghanty, Tapan K., and Swapan K. Ghosh. "Simple Density Functional Approach to Polarizability, Hardness, and Covalent Radius of Atomic Systems." Journal of Physical Chemistry 98, no. 37 (September 1994): 9197–201. http://dx.doi.org/10.1021/j100088a018.
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Al-Zafeeri, Ajeel F. A. "The Effect of the Radius of Covalent Bond on Melting Temperature of Organic Compounds." IOSR Journal of Engineering 4, no. 7 (July 2014): 05–08. http://dx.doi.org/10.9790/3021-04710508.
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Kozlov, Georgii V., and Igor V. Dolbin. "STRUCTURAL MODEL OF EFFICIENCY OF COVALENT FUNCTIONALIZATION OF CARBON NANOTUBES." IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 62, no. 10 (October 29, 2019): 118–23. http://dx.doi.org/10.6060/ivkkt.20196210.5962.
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Functionalization of carbon nanotubes (covalent and noncovalent ones) is effective and often applied method of enhancement of their interaction with polymer matrix of nanocomposites. In present work the treatment is proposed, for the first time allowing quantitative estimation of efficiency (quality) of this nanofiller functionalization. For this purpose proposed earlier generalized model was used, taking into consideration characteristics of matrix polymer and nanofiller and also type of the last. Application of the indicated model allows to obtain quantitative characteristic of functionalization efficiency and also elucidation of interconnection of the indicated efficiency with structure of carbon nanotubes in polymer matrix of nanocomposite, namely, with radius of their annular structures. It has been found that the same method of functionalization from the chemical point of view can be changed its efficiency in 20 times that is dependent upon structure (radius) of annular formations of carbon nanotubes. Their specific surface is the more precise characteristic of these formations. This surface serves as indicator of intensity of contact of polymer matrix and surface of nanotubes, which in the end forms mechanical and other properties of the considered nanocomposites. The equation has been obtained, showing the dependence of functionalization efficiency on two parameters: effective specific surface and content of carbon nanotubes. The sharp discrete reduction of functionalization occurs at reaching of percolation threshold of nanofiller. This means that functionalization of local structures of carbon nanotubes is more effective than functionalization of uninterrupted structures of this nanofiller. The most important mechanical property of polymer nanocomposites, namely, the reinforcement degree, is defined unequivocally by efficiency of functionalization. This approach allows making structural prediction of mechanical properties of nanocomposites polymer/carbon nanotube depending of efficiency of nanofiller functionalization.
Dissertations / Theses on the topic "Covalent radius"
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Zubricky, James R. III. "Physical Models of Biochemicallly Important Molecules Using Rapid Prototyping Techniques." Bowling Green State University / OhioLINK, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1151350496.
Full textBook chapters on the topic "Covalent radius"
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Sposito, Garrison. "Soil Minerals." In The Chemistry of Soils. Oxford University Press, 2016. http://dx.doi.org/10.1093/oso/9780190630881.003.0006.
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The chemical elements in soil minerals occur typically as charged species arranged in spatial configurations held together by ionic bonds. Ionic bonds involve atoms that retain their unique “electron clouds” and, therefore, they are weaker than covalent bonds, which involve significant mixing of the electron clouds of the bonding atoms, leading to the electron sharing that makes covalent bonds stronger. However, ionic and covalent bonds are idealizations that real chemical bonds only approximate. A real chemical bond shows some degree of ionic character, which maintains the electronic identity of the bonding partners, and some degree of electron sharing, which blurs their electronic identity. The Si—O bond, for example, is said to be an even partition between ionic and covalent character, and the Al—O bond is thought to be about 40% covalent and 60% ionic. Aluminum, however, is exceptional. Almost all the metal–oxygen bonds that occur in soil minerals are ionic. For example, Mg—O and Ca—O bonds are considered to be 75% to 80% ionic whereas Na—O and K—O bonds are 80% to 85% ionic. Covalence thus plays a minor role in determining the atomic structures of soil minerals, aside from the important feature that Si—O bonds, being 50% covalent, impart mineral resistance to weathering, as discussed in Section 1.3. Given this perspective on bonding, the two most important properties of the chemical elements in soil minerals should be their ionic valence and radius. Valence is the ratio of the electric charge on an ionic species to the charge on the proton. Ionic radius is a less direct concept, because the radius of a single ion cannot be measured. Accordingly, ionic radius is a defined quantity based on the following three assumptions: (1) the radius of the bivalent oxygen ion (O2-)in all minerals is 0.140 nm, (2) the sum of radii of the cation and anion participating in a chemical bond equals the measured interatomic distance between the two, and (3) the ionic radius has the same value in all mineral structures containing an ion with a given coordination number (CN).
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Atkins, Peter. "1. Matter from the inside." In Physical Chemistry: A Very Short Introduction, 1–21. Oxford University Press, 2014. http://dx.doi.org/10.1093/actrade/9780199689095.003.0001.
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‘Matter from the inside’ shows that one way to understand how a physical chemist thinks and contributes to chemistry is to start at the atom's interior and then travel out into the world of bulk matter. It begins with the electronic structure of atoms, introduces the role of quantum mechanics in accounting for electron arrangement, and outlines Schrödinger's model of s-, p-, d-, and f-orbitals and the Pauli exclusion principle. Physical chemistry accounts for the general structure of the Periodic Table. The radius, ionization energy, and electron affinity properties of atoms are then considered along with ionic and covalent bonds, and the quantum mechanics of bonds, including valence-bond theory and molecular orbital theory.
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Schweitzer, George K., and Lester L. Pesterfield. "The Nitrogen Group." In The Aqueous Chemistry of the Elements. Oxford University Press, 2010. http://dx.doi.org/10.1093/oso/9780195393354.003.0011.
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The Nitrogen Group of the Periodic Table contains the elements nitrogen N, phosphorus P, arsenic As, antimony Sb, and bismuth Bi. The outer electron structure ns2np3 characterizes all five of the elements, with n representing principal quantum numbers 2, 3, 4, 5, and 6, respectively. The ns2np3 indicates the possibility of oxidation states V, III, and -III. As one goes down the group, the metallic character increases, with N and P being distinctly non-metals, As a metalloid, and Sb and Bi metals. However, the major bonding in most of the compounds of the group is covalent, aqueous cationic species being formed only by Sb and Bi. A covalency of 5 is exhibited by all the elements except N, this being assignable to the considerable energy required to place 10 electrons around the atom. The pentavalent state is the most stable for P, with its stability falling off down the group, as the trivalent state stability increases. Covalent radii in pm are as follows: N (75), P (110), As(122), and Sb(143). Ionic radii (most hypothetical) in pm are these: Sb+3 (90), Sb+5 (74), Bi+3 (117), and Bi+5 (90). a. E–pH diagram. Figure 9.1 depicts the E–pH diagram for N with the soluble species (except H+) at 10−1.0 M. Equations for the lines that separate the species are displayed in the legend. The colorless strong acid nitric acid HNO3, its colorless anion nitrate NO3−, the colorless weak acid nitrous acid HNO2, its colorless anion NO2−, the colorless ammonium ion NH4+, and the colorless hypothetical compound ammonium hydroxide NH4OH are involved.
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Schweitzer, George K., and Lester L. Pesterfield. "The Fluorine Group." In The Aqueous Chemistry of the Elements. Oxford University Press, 2010. http://dx.doi.org/10.1093/oso/9780195393354.003.0013.
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The Fluorine Group of the Periodic Table, whose elements are known as halogens (Greek halos and genes, meaning salt-forming), consists of fluorine F, chlorine Cl, bromine Br, iodine I, and astatine At. The outer electron structure ns2np5 characterizes all five of the elements, with n representing principal quantum numbers 2, 3, 4, 5, and 6, respectively. The ns2np5 indicates that oxidation number possibilities are −I, I, III, V, and VII with F showing only −I (except for the unstable HOF). The bonding in the oxidation state of −I is sometimes ionic and sometimes covalent, while that in the other states is covalent. Fluorine is the most electronegative element in the Periodic Table, and as one descends the group, the electronegativities decrease. Fluorine stands out as considerably different from the other elements, there being numerous discontinuities in properties between it and Cl. Astatine also differs from the other elements in that all its isotopes are radioactive, the longlived At-210 having a half life of 8.1 days. Covalent radii in pm are as follows: F(71), Cl(99), Br(114), I(133), and At (147). Ionic radii in pm are as: F−(119), Cl−(167), Br−(182), and I−(206). a. E–pH diagram. Figure 11.1 depicts the E–pH diagram for F with the soluble species (except H+) at 10−1.0 M. The diagram is valid only in the absence of substances with which F forms soluble complexes or insoluble compounds. The species which have been considered are F2, OF2, F−, HF, and HF2−. This last species is not very stable and will appear on the diagram only at higher F− concentrations. It shows up in between HF and F−. The E–pH diagram emphasizes the very strong oxidizing power of F2 and indicates that it will easily attack HOH to produce OF2. The species oxygen fluoride OF2 is also unstable but persists in solution longer than F2.
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Schweitzer, George K., and Lester L. Pesterfield. "The Carbon Group." In The Aqueous Chemistry of the Elements. Oxford University Press, 2010. http://dx.doi.org/10.1093/oso/9780195393354.003.0010.
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The elements which constitute the Carbon Group of the Periodic Table are carbon C, silicon Si, germanium Ge, tin Sn, and lead Pb. All five of the elements have atoms characterized by an outer electron structure of ns2np2 with n representing the principal quantum number. This electron arrangement signals the possibility of oxidation states of IV and II. Such is the case with the II oxidation state becoming more stable from C to Pb. As one descends the group, there is a marked change from non-metallic (C) to metallic character (Pb). Reflecting very high ionization energies, C, Si, and Ge do not form a simple cation, they instead bond covalently. In line with the trends just mentioned, the inorganic aqueous chemistry moves from anionic (C) to cationic (Pb). The inorganic aqueous solution chemistry of C is represented by four acids and their anionic derivatives: carbonic acid H2CO3, oxalic acid H2C2O4, formic acid HOOCH, and acetic acid HOOCCH3. Note that in all of these the ionizing H+ ions are not attached to C but to O. The inorganic aqueous chemistry of Si is dominated by anions SiO(OH)3− and SiO2(OH)2−2 and their many polymeric forms and by the hexafluorosilicate anion SiF6−2. Ge is very similar to Si. Cationic species, largely absent in all three previous elements, are shown in both Sn and Pb. The covalent single bond radii of C, Si, and Ge are 77, 118, and 122 pm, and the ionic radii in pm of the other two elements are Sn+2(118), Sn+4 (83), Pb+2 (133), Pb+4 (92). a. E–pH diagrams. In order to understand the E–pH relationships of the aqueous species of C, it is important to consider both the thermodynamic and the kinetic relationships. Thermodynamics tells us whether a reaction will occur but it says nothing about how fast. The rate is a kinetic matter. When acetic acid HC2H3O2 is entered into a C species E–pH diagram, Figure 8.1 results. This figure shows that at equilibrium HC2H3O2 is not stable and disproportionates into H2CO3 and CH4. The same E–pH diagram results when formic acid HOOCH or when oxalic acid H2C2O4 is entered.
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Schweitzer, George K., and Lester L. Pesterfield. "The Oxygen Group." In The Aqueous Chemistry of the Elements. Oxford University Press, 2010. http://dx.doi.org/10.1093/oso/9780195393354.003.0012.
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The Oxygen Group of the Periodic Table consists of the elements oxygen O, sulfur S, selenium Se, tellurium Te, and polonium Po. The outer electron structure ns2np4 characterizes all five of the elements, with n representing principal quantum numbers 2, 3, 4, 5, and 6, respectively. The ns2np4 indicates the possibility of oxidation states of −II, II, IV, and VI in all of the elements, with O almost always showing a value of −II. As one descends the group, non-metallic character gradually diminishes with only Po being distinctly metallic, and the crossover occurring with the metalloid or semi-metal Te. The II and the VI oxidation states decrease in stability down the group, and the IV oxidation state increases. Oxygen stands out as considerably different from the other elements, there being numerous discontinuities in properties between it and S. Covalent radii in pm are as follows: O(73), S(102), Se(117), Te(135), and Po (149). Ionic radii in pm are as: O−2(126), S−2(170), Se−2(184), and Te−2(207). a. E–pH diagrams. Figure 10.1 depicts the E–pH diagram for O with the soluble species (except H+) at 10−1.0 M. The upper region is occupied by O2, the lower region by H2, and the intermediate area by HOH and its equilibrium species H+ and OH−. This diagram functions as the background for all chemical reactions in HOH solution and in an air or O2 atmosphere. The compound hydrogen peroxide H2O2 is another compound of O and H which is of importance. Because of complicated kinetic behavior, H2O2 can act as either an oxidant or a reductant. Figure 10.2 displays the E–pH diagram for H2O2 at 10−1.0 M when it is functioning as an oxidizing agent. Figure 10.3 is the E–pH diagram for H2O2 at 10−1.0 M when it is acting as a reducing agent. Equations for the lines that separate the species are displayed in the legends of the diagrams.
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Enoki, Toshiaki, Morinobu Endo, and Masatsugu Suzuki. "GICs and Batteries." In Graphite Intercalation Compounds and Applications. Oxford University Press, 2003. http://dx.doi.org/10.1093/oso/9780195128277.003.0011.
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Intercalation can be defined as the process of inserting atoms or molecules (guest chemical species) between layers in a host material with layered structure such as graphite. Intercalation can be achieved using a solid, liquid, or gaseous intercalate reagent, as discussed in Chapter 2. However, preparation from the vapor is the most common. When graphite is used as a host material, a high degree of three-dimensional (3D) structural ordering is generally desired. The intercalation rate and the resulting intercalate concentration are strongly dependent on the intercalation conditions, such as pressure, temperature difference between the host graphite material and the intercalate, the physical dimensions of the sample, the degree of crystalline order, and the defect density within the host graphite material. The most important factors for controlling the physicochemical properties of GICs are the host material and the types of intercalate. Compared with other host materials, fibrous materials, including vapor-grown carbon fibers (VGCFs) (Dresselhaus et al., 1988), have shown particular suitability for GIC from the viewpoint of practical applications. Fiber hosts are normally intercalated using techniques similar to those considered for HOPG-based GICs, though the specific intercalation conditions may be different with regard to intercalation temperature, time, and other conditions. It is noteworthy that the intercalation of chemical species within fiber hosts is successful at lower temperature ranges than for bulk graphite or HOPG host materials (Meschi, 1988; Meschi et al., 1986). Because of the small size of the fibrous hosts, with diameter around 10 μm , the intercalation time tends to be shorter. With regard to the kinetics, the intercalation of fibers is initiated at the free edges of the fibers and then proceeds along the fiber length, thus depending on the macroscopic structure or morphology of the host fibers (Shioya et al., 1986). Fibers prepared from polymeric precursors can be intercalated in the radial direction (Goldberg and Kalnin, 1981). However, for the case of low crystalline fibrous carbon such as PAN-based carbon fiber, it is very difficult to fully form intercalated materials. On the other hand, covalent GICs such as fluorinated graphite and graphite oxide can be synthesized (see Sections 2.3.4 and 9.1.8).
Conference papers on the topic "Covalent radius"
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Geier, Sebastian M., Peter Wierach, Thorsten Mahrholz, and Michael Sinapius. "Comparison of CNT-Papers and CNT-Arrays Regarding Their Active Behavior." In ASME 2015 Conference on Smart Materials, Adaptive Structures and Intelligent Systems. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/smasis2015-8992.
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This paper focuses on the actuation mechanisms of CNT-papers and CNT-arrays. CNT-papers represent architectures of CNTs which are connected by van der Waals forces or structural entanglement. In contrast CNT-arrays are vertically aligned CNTs. Single CNTs are favored for investigation of the active behavior of the hexagonal carbon structure formed by covalent C-bonds. CNT-arrays feature contiuous tubes of 3 mm length which allows the test the tubes themselves. Thus they are clamped at each end they represent samples for testing covalent bonds. Both sample types are tested within an actuated tensile test set-up under different conditions to identify the specific influence. Furthermore different electrolytes are used to investigate the influence of the ion-radius on the CNT-paper. CNT-papers are tested in water-based electrolytes CNT-arrays are tested in an ionic liquid. It was found that the performance of CNT-papers strongly depends on the conditions which indicates ion-diffusion as actuation mechanism. However, CNT-arrays are almost unaffected by the conditions, considering their active response and sample composition quantum mechanical reasons seem to be the most appropriate explanation for the array actuation.
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Solis-Calero, C., PA Morais, FF Maia Jr, VN Freire, and HF Carvalho. "Explaining SARS-CoV-2 3CL Mpro binding to peptidyl Michael acceptor and a ketone-based inhibitors using Molecular fractionation with conjugate caps method." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020185.
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The main protease SARS-CoV-2 3CL Mpro (3CL-Mpro) is an attractive target for developing antiviral inhibitors due to its essential role in processing the polyproteins translated from viral coronavirus RNA. In this work, it was obtained non-covalent complexes of this protease with two distinct ligands, a peptidyl Michael acceptor (N3) and a ketone-based compound (V2M). The complexes were modeled from processed crystallographic data (PDB id: 6LU7 and 6XHM respectively) using combined quantum mechanics/molecular mechanics (QM/MM) calculations. The QM region was treated at the PBE-def2-SV(P) level, while the Amber-ff19SB force field was used to describe the MM region. The obtained models were used to perform calculations for describing the protease/ligand binding, based in the framework of the Density Functional Theory (DFT) and within the Molecular Fractionation with Conjugated Caps (MFCC) scheme. Our results have shown values for the total interaction energies of -111.84 and -111.64 kcal mol-1 having as ligands a N3 and V2M, respectively. Most importantly, it was possible to assess the relative individual amino acid energy contribution for the binding of both ligands considering residues around them up to 10 Å of radial distance. Residues Gln189, Met165, Glu166, His164, and Asn142 were identified as main interacting amino acid residues for both complexes, being their negative interaction energy contributions higher than -5.0 kcal mol-1. In the case of 3CL-Mpro/ V2M complex, we should add His41, Ser144, and Cys145 as main contributing residues. Our data also have shown that interactions of type π-amide, π-alkyl and alkyl-alkyl and carbon hydrogen bonds should be also considered in order to explain the binding of 3CL-Mpro with the selected inhibitors. Our results also determined that the carbonyl-L-leucinamide scaffold of both inhibitors is its main determinant of binding with a contribution to the energy of interaction of 54.51 and 50.69 kcal mol-1 for N3 and V2M, respectively.