Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems. | LitMetric
CNR-ICCOM & IPCF , Consiglio Nazionale delle Ricerche , via Giuseppe Moruzzi 1 , 56124 Pisa , Italy.
Published: July 2018
AI Article Synopsis
Article Abstract
We introduce individual component maps of rotatory strength (ICM-RS) and rotatory strength density (RSD) plots as analysis tools of chiro-optical linear response spectra deriving from time-dependent density functional theory (TDDFT) simulations. ICM-RS and RSD allow one to visualize the origin of chiro-optical response in momentum or real space, including signed contributions and therefore highlighting cancellation terms that are ubiquitous in chirality phenomena, and should be especially useful in analyzing the spectra of complex systems. As test cases, we use ICM-RS and RSD to analyze circular dichroism spectra of selected (Ag-Au)(SR) monolayer-protected metal nanoclusters, showing the potential of the proposed tools to derive insight and understanding, and eventually rational design, in chiro-optical studies of complex systems.
Purpose: To evaluate and compare the effect of two enzymatic chemo-mechanical caries removal agents with conventional caries removal using rotatory instruments on the adhesion of composite resin to dentin of permanent teeth.
Methods: The sample comprised 30 permanent molars with caries lesions extending to the dentin, randomly distributed into three groups (n = 10 each): 1-Caries removal with rotary instruments (control group); 2-Caries removal with Papacárie Duo (F&A Laboratório Farmacêutico, São Paulo, Brazil); 3-Caries removal with Brix 3000™ (Brix S.R.
To describe the optical activities of crystals, gyration tensors are necessary for all wavelengths of incident light. To date, few studies on direct calculations of gyration tensors from Bloch states have been conducted. Herein, a practical procedure to obtain gyration tensors of organic crystals is presented using the crystal orbital method.
Departamento de Química Orgánica, Unidad de Excelencia de Química Aplicada a la Biomedicina y Medioambiente (UEQ), Universidad de Granada (UGR), Facultad de Ciencias, C. U. Fuentenueva, 18071, Granada, Spain.
The relationship between chemical structure and chiroptical properties is not always clearly understood. Nowadays, efforts to develop new systems with enhanced optical properties follow the trial-error method. A large number of data would allow us to obtain more robust conclusions and guide research toward molecules with practical applications.
We present the first single-reference calculations of the atomic axial tensors (AATs) with wave function-based methods including dynamic electron correlation effects using second-order Møller-Plesset perturbation theory (MP2) and configuration interaction doubles (CID). Our implementation involves computing the overlap of numerical derivatives of the correlated wave functions with respect to both nuclear displacement coordinates and the external magnetic field. Out test set included three small molecules, including the axially chiral hydrogen molecule dimer and ()-hydrogen peroxide, and the achiral HO.
Near-infrared (NIR) circularly polarized light absorbing or emitting holds great promise for highly sensitive and precise bioimaging, biosensing, and photodetectors. Aiming at designing NIR chiral molecular systems with amplified dissymmetry and robust chiroptical response, herein, we present a series of double π-helical dimers with longitudinally extended π-entwined substructures via Ullmann or Yamamoto homocoupling reactions. Circular dichroism (CD) spectra revealed an approximate linear bathochromic shift with the rising number of naphthalene subunits, indicating a red to NIR chiroptical response.
