Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 25 for “"dihedral angle"”.
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Synthesis and profiling of antimalarial side-chain modified pyrido[1,2-a]benzimidazoles
… responsible for improvement in solubility, the dihedral angles of the optimized structures were derived using density functional theory (DFT) calculations (B3LYP/6- 31G*). The calculated dihedral angle of compound 6.4 was compared to the experimentally determined dihedral angle from the single …
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Determination of the molecular structure of Sulphonyl Chloride Isocyanate using microwave spectroscopy
… 110° isomers or as a single 94° isomer where the angle is the dihedral angle between the S-Cl bond and N = C bond, and whether the NCO group is linear or not. The microwave spectrum of SO₂CINCO was assigned for two isotopic species, SO₂³⁵CINCO and SO₂³⁷CINCO, by considering the Stark effect and …
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Atomistic simulations of elastic-plastic deformation of amorphous polymers
… and the correlation of transitions between dihedral angle states. Below the glass transition, dynamic heterogeneity is observed. It was also observed that mobility, as measured by the transitioning between dihedral angle states, increases during plastic deformation to levels observed at much …
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Modeling and Control of an Active Dihedral Fixed-Wing Unmanned Aircraft
… increases the load factor. The aircraft's fixed dihedral angle, providing passive roll-stiffness, is often selected based on lateral-directional stability requirements for the vehicle. A study to predict the effect of an active dihedral system on lateral-directional stability and vertical gust …
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Analysis of deformation bands in the Aztec Sandstone, Valley of Fire State Park, Nevada
… as coeval and form a conjugate set with a dihedral angle of 90 degRees These are often composed of multiple bands. In contrast, the third set is nearly always a single band which is sinuous or jagged along its length. They often curve sharply near the intersections with the earlier formed …
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Steric and Electronic Effects Induced by Ancillary Ligand Substitutions on Cyclopentadienyl Osmium Complexes
… as evidenced by the 7--8° decrease in the dihedral angle between the P-Os-P and C5 ring planes for the C5H 5 analogue, suggesting that movement of the phosphine toward the less sterically bulky C5 ring may lead to greater distances between cisoid ligands, effectively raising the barrier to …
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The atomic basis for metal-DNA signalling in CUER
… resting state for CueR is proposed with a larger dihedral angle than the activator form. Alternative binding sites are proposed for a variety of metal ions to produce new sensors and sequesters.
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Automatic Linear and Curvilinear Mesh Generation Driven by Validity Fidelity and Topological Guarantees
… to the object surface. In addition, a guaranteed dihedral angle bound of up to 19:47<sup>o</sup> for the output tetrahedra is provided. Moreover, user-specified guaranteed bounds on the distance between the boundaries of the mesh and the boundaries of the materials are allowed. The mesh contains a …
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Deployable structures inspired by the origami art
… namely trigonometry, by linking the acute angle of its crease pattern and the dihedral angle in its folded state to its final folded configuration. The rigidity of this investigation was offset by the freedom afforded in manipulating paper models. As such, different spatial qualities and …
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Multinuclear magnetic resonance studies of proteins
… their impact on the protein backbone variance, dihedral angle variance and the ability to back calculate those observed chemical shifts.
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Stereoelectronic effects in brominations of cyclopropylarenes and 9-alkylanthracenes
… but rather a function of the size of the dihedral angle between the a C-H bonds and the plane of the central ring of the various 9-alkylanthracenes in their lowest energy conformations. The absolute rate constants for the abstraction of hydrogen by bromine atom from 9-methyl-, …
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Molecular Dynamics Study of Single Stranded Peptide Nucleic Acids
… analysis of the X-ray and NMR data show that the dihedral angles of PNA/DNA or PNA/DNA complexes are very different from those of DNA:DNA or RNA:RNA complexes. In addition, the PNA strand is very flexible. One way to improve the binding affinity of PNA for DNA/RNA is to design a more pre-organized …
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Synthesis, structure-activity relationship and solubility profiling of antimycobacterial aminoquinazolinones
… removal of aromaticity or increase in the dihedral angle. Several analogues displayed promising in vitro antimycobacterial activity against the H37Rv strain of Mtb in glycerol-containing media along with high microsomal metabolic stability. However, the same compounds, with the exception of …
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The development and application of organocatalytic asymmetric epoxidation
… two development paths: i) variation of the dihedral angle Φ within the atropos azepinium systems - shown by Lacour to strongly influence the levels of stereoinduction,1 and ii) introduction of a substituent α- to the iminium nitrogen, which we envisaged would also influence the …
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Numerical simulation of feedback control of aerodynamic configurations in steady and unsteady ground effects
… of images. It is not restricted by planform, angle of attack, sink rate, dihedral angle, twist, camber, etc. as long as stall or vortex bursting does not occur. In addition, it has the versatility to model steady and unsteady aerodynamic interference. The present model can be used to simulate …
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Polycyclic Aromatic Hydrocarbon (PAH)-Based Conjugated Macrocycles and Polymers For Electronic Applications
… of these polymers depend strongly on the dihedral angle of the 2,2'-bithiophene unit. The 3,3'-dialkoxy substitution (polymers 41/42) leads to near planar bithiophene conformation due to the well-known S--O short contact, while the 3,3'-dialkyl substitution (polymer 44) results in …
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Atomistic Investigation of Nucleosomal H3 Histone Tail in Unmodified and Epigenetically Modified States
… on residues' contacts with DNA, water, and ions, dihedral angle analysis, and root-mean-square fluctuations of the tail residues, our results show that the H3 tail has a tripartite segmental nature. The three segments, labeled I, II, and III, are separated by the proline residues P16, P30, and …
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Syntheses, properties, and reactions of transition metal complexes of di(tert-butyl)amide and 2,2,6,6-tetramethylpiperidide
… that the Mn and Fe compounds have linear N-M-N angles, whereas the Co and Ni compounds are bent. In addition, the Fe and Co compounds have large orbital contributions to their magnetic moments, whereas the Mn and Ni compounds do not. In order to understand these properties, the electronic …
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Some chemistry of chromenes and chromanones
… spiro-substituent at C-2 caused a change in the dihedral angle between 11-3 and 11-4 which was reflected in the n.m.r. spectra. Unsymmetrically 2-substituted chromenes yielded a diastereoisomeric mixture, the composition and configuration of which were dependent on the nature of the …
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Luminescent Properties of Anthracene-based Metal-Organic Frameworks
… structures of both 2,6-ADCA and 1,4-ADCA have dihedral angles between the carboxylic acids and aromatic planes of θ = 0°, while the same dihedral angle increases to θ = 56.6° for 9,10-ADCA. Time-dependent DFT calculations suggest that the carboxyl groups of 1,4-ADCA and 2,6-ADCA remain coplanar …
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