Calculation of Raman optical activity spectra for vibrational analysis
نویسندگان
چکیده
منابع مشابه
Structure and vibrational motion of insulin from Raman optical activity spectra.
The Raman optical activity (ROA) spectroscopic technique has been applied in the past to many biologically relevant systems including peptides, proteins, sugars, and even viruses. However, theoretical interpretation of the spectra relies on lengthy quantum-chemical computations, which are difficult to extend to larger molecules. In the present study, ROA and Raman spectra of insulin under a ran...
متن کاملVibrational Analysis and Raman Spectra of Tetragonal Zirconia
The nanocrystalline powders and polycrystalline materials on the basis of stabilized zirconia with tetragonal type of structure have been investigated. The forms of the normal vibrations of the tZrO2 have been built using the theory group methods. The peculiarities of experimentally obtained Raman spectra of studied materials have been explained with the help of analysis of symmetry and the for...
متن کاملExplicit versus implicit solvent modeling of Raman optical activity spectra.
Raman and Raman optical activity (ROA) spectra of molecules reflect not only molecular structure and conformation but also the dynamics and interactions with the solvent. For polar, biologically relevant molecules in aqueous environment, this often complicates the band assignment and interpretation of the spectra. In the present study, implicit dielectric and explicit solvent models are compare...
متن کاملDVR3D: programs for fully pointwise calculation of vibrational spectra
DVR3D calculates rotationless (J = 0) vibrational energy levels and wavefunctions for triatomic systems using scattering (Jacobi) coordinates, or optionally unsymmetrised Radau coordinates, for a given potential energy surface. The program uses a discrete variable representation (DVR) based on Gauss—Legendre and Gauss—Laguerre quadrature for all 3 internal coordinates and thus yields a fully po...
متن کاملRaman Spectra of a PMMA Microstructured Optical Fibre and Direct Measurement of Its Gain Coefficient
A polymethylmethacrylate (PMMA) microstructured polymer optical fiber (mPOF) is fabricated and characterized. Using the cut-back technique the fiber loss is measured which is higher than the step-index silica fibers. Through a novel experimental scheme, the backward Stokes spectrum of the fabricated mPOF is recorded over a range exceeding 3000 cm‑1 during the cut-back method and compared ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Analyst
سال: 2015
ISSN: 0003-2654,1364-5528
DOI: 10.1039/c4an02357a