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.
Results
Showing 1 to 8 of 8 for “"rotational barrier"”.
-
SYNTHESIS OF PHARMACOLOGICALLY ACTIVE MOLECULES THROUGH BIOCATALYTIC APPROACHES: STUDY OF THEIR STEREOCHEMISTRY AND POLYMORPHISM BY MEANS OF SPECTROSCOPIC AND CRYSTALLOGRAPHIC METHODS.
… to class 2 due to an estimated interconversion rotational barrier of 22.3 kcal/mol. This finding could help to face the great challenges in the drug discovery and development of this class of compounds, caused by the conformational instability. In addition, the deepen spectroscopic …
-
Synthesis and characterization of molecules to study the conformational barriers of fluorocarbon chains
… Although there has been previous studies on the rotational barrier of molecules having fluorocarbon centers, a detailed systematic study is necessary to quantify flurocarbon stiffness. The molecules, Pyrene-(CF2)n-Pyrene, Pyrene-(CF2)n-F, Pyrene-(CH2)n-Pyrene and Pyrene-(CH2)n-H were therefore …
-
Structure, heats of formation, and bond dissociation energies of group IIIa-group IVA-group VA molecules for chemical hydrogen storage systems
… The adiabatic π-bond energy is defined as the rotational barrier between the ground state and C_s transition state structures, the intrinsic π-bond energy as the adiabatic rotational barrier corrected for inversion, and σ-bond energy, as the adiabatic dissociation energy minus the adiabatic …
-
Effects of non-planar distortions in porphyrin compounds on their properties and functionality
… to explain the unusual experimentally observed rotational behavior of aryl substituents on porphyrins. Meso aryl rotational barriers might be expected to be much higher in dodecaaryl porphyrins than in tetraaryl porphyrins due to the great difference in peripheral crowding, and those NMR studies …
-
Theory of slow coupled translational-rotational dynamics and viscoelasticity of nonspherical particle suspensions
… (NLE) theory of activated single-particle barrier hopping dynamics are generalized to describe coupled center-of-mass (CM) translational and rotational motions of uniaxial particles within the interaction site formalism. The approach is based on the time-dependent scalar displacements of …
-
Near infrared absorption bands of the hydroxyl ion in alkali halide crystals
… assignment of the 300 cm- l band, and the rotational barrier was calculated using the Devonshire theory. The low-lying energy levels are not prediced by the Devonshire theory, and are strongly dependent on the host lattice. RbC1:0H, KC1:0H, and KBr:OH had side bands which peaked at 30, 32, …
-
Molecular Devices: Brakes, Rotors, Sensors, and Balances and the Non-Covalent Interactions That Power Them
<p>In 1959, Richard Feynman's famous lecture 'There's Plenty of Room at the Bottom' predicted the advent of nano- and molecular-scale machines. Only recently has Feynman's vision begun to be realized with the syntheses of molecular devices that convert chemical or kinetic energy into controlled …
-
Synthesis of Insecticidal Mono- and Diacylhydrazines for Disruption of K+ Voltage-Gated Channels, and Elucidation of Regiochemistry and Conformational Isomerism by NMR Spectroscopy and Computation
… against An. gambiae, NMR spectroscopy revealed rotational isomerisms of two types: chiral helicity (M)/(P) and acyl (E)/(Z)-isomerism due to hindered rotation. Variable temperature NMR allowed the measurement of N-N bond rotational barriers, as well as estimate the barrier of (E)/(Z) …