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Showing 1 to 13 of 13 for “"Chiroptical Properties"”.
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Accurate Prediction of Chiroptical Properties
… an effort to extend the calculation of response properties from the gas phase to the condensed phase. This N-body approach performs admirably for interaction energies and even dipole moments but breaks down for optical rotation, exhibiting large basis set superposition errors and requiring …
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Towards an Improved Method for the Prediction of Linear Response Properties of Small Organic Molecules
Quantum chemical methods to predict experimental chiroptical properties by solving the time-dependent Schrödinger equation are useful in the assignment of absolute configurations. Chiroptical properties, being very sensitive to the electronic structure of the system, require highly-accurate methods …
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Finite-Difference and Analytic-Gradient Approaches for Simulating Vibrational Circular Dichroism Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction
… the effects of the choice of basis set on two chiroptical properties including VCD and Raman optical activity (ROA) with a particular emphasis on property-oriented basis sets. Next, we introduce a finite-difference scheme for computing the atomic axial tensor (AAT), a required quantity for VCD …
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Design and synthesis of suitable phototriggers for a chiroptical liquid crystal switch
… potential applications as phototriggers for a chiroptical liquid crystal switch were investigated via several approaches. Chiral exciton coupling theory was first used to design and synthesize a series of axially chiral arylmethylene cyclohexanes in both racemic and optically active forms for …
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Sintesi e coordinazione di leganti Ciclopentadienilici O-Multifunzionalizzati
… of chiral tag, 1 exhibits solvent-dependent chiroptical properties (CD, αD^ 25), which are correlated to UV transitions and DFT calculations. The intra/inter molecular H-binding is crucial in driving the equilibrium between the observed atropisomers 1a and 1b, by varying the planar chirality …
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Optically Active Metamaterials Made of Plasmonic Nanoparticles and Chitin Nanocrystals
… resonance. Tuneable spectral features of such chiroptical properties were also realized, through the control of particle number density, size, and type. Possibilities of macroscopic optical activity arising from a seemingly completely disordered ensemble were assessed theoretically, with …
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Advanced Quantum Mechanical Simulations of Circular Dichroism Spectra
… whose stereochemical assignments and associated chiroptical properties can be incredibly sensitive to small changes in their three-dimensional structure, requiring highly accurate theoretical methods. On the other hand, due to the polynomial scaling with system size, it is sometimes impractical …
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In Pursuit of Extraordinarily Twisted Acenes
… racemic mixtures, the pure enantiomers display chiroptical properties, which make them interesting for study and potentially useful in materials applications. The deformation in these compounds is induced by the placement of bulky substituents at the peri positions of the acene, adjacent to one …
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Theoretical Simulations of Optical Rotation and Raman Optical Activity of Molecules in Solution
<p>Chiroptical spectroscopic techniques such as optical rotation (OR), electronic circular dichroism (ECD), and Raman optical activity (ROA) provide the means to probe molecular dissymmetry, which is the arrangement of atoms that is not superimposable on its mirror image. However, the application …
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Supramolekulinių vamzdelinių struktūrų sintezė biciklo[3.3.1]nonano pagrindu /
The aim of this thesis is to explore stereochemical multiplicity of the bicyclo[3.3.1]nonane framework for the construction of chiral, C2-symmetric supramolecular preprogrammed synthons containing hydrogen bonding recognition patterns at both ends of the molecule. The resulting cleft molecules …
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Local Correlation Approaches and Coupled Cluster Linear Response Theory
… optical rotations, and excited state properties. In general, when the computational cost is significantly reduced, the necessary accuracy is lost. Polarizabilities are less sensitive to the truncation schemes than optical rotations, and the excitation data is often only in agreement …
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Molecular Encapsulation of Conjugated Polymers for Organic Electronics
… length and aggregation on the electronic properties and device performance. Lastly, we discuss different synthetic procedures employed to achieve high molecular weight conjugated polymers. The second chapter begins with the introduction of different techniques to lower the formation of …
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BORAHETEROHELICENES: SYNTHETIC METHODOLOGIES AND PROPERTIES OF A NOVEL CLASS OF BORON Π-CONJUGATED SYSTEMS
… to provide organic scaffolds with optoelectronic properties as well as optimal packing in the solid state.[1] However, boron-doped PAHs (B-PAHs) often display low processability due to their poor solubility. The distortion of the molecular scaffold provides a suitable strategy to enhance the …