Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory
Modern vibrational spectroscopy is more than just an analytical tool. Information about the
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …
[BOOK][B] Chiroptical spectroscopy: fundamentals and applications
PL Polavarapu - 2016 - taylorfrancis.com
This book details chiroptical spectroscopic methods: electronic circular dichroism (ECD),
optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and vibrational …
optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and vibrational …
Characterizing the Metal–Ligand Bond Strength via Vibrational Spectroscopy: The Metal–Ligand Electronic Parameter (MLEP)
E Kraka, M Freindorf - New Directions in the Modeling of Organometallic …, 2020 - Springer
The field of organometallic chemistry has tremendously grown over the past decades and
become an integral part of many areas of chemistry and beyond. Organometallic …
become an integral part of many areas of chemistry and beyond. Organometallic …
Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme
Information on the electronic structure of a molecule and its chemical bonds is encoded in
the molecular normal vibrational modes. However, normal vibrational modes result from a …
the molecular normal vibrational modes. However, normal vibrational modes result from a …
Generalization of the Tolman electronic parameter: the metal–ligand electronic parameter and the intrinsic strength of the metal–ligand bond
D Cremer, E Kraka - Dalton Transactions, 2017 - pubs.rsc.org
The catalytic activity of transition metal complexes (R) nM–L can be predicted utilizing the
metal–ligand electronic parameter (MLEP) that is based on the local stretching force …
metal–ligand electronic parameter (MLEP) that is based on the local stretching force …
Vibronic coupling explains the different shape of electronic circular dichroism and of circularly polarized luminescence spectra of hexahelicenes
Y Liu, J Cerezo, G Mazzeo, N Lin, X Zhao… - Journal of chemical …, 2016 - ACS Publications
We present the simulation of the absorption (ABS), electronic circular dichroism (ECD),
emission (EMI), and circularly polarized luminescence (CPL) spectra for the weak electronic …
emission (EMI), and circularly polarized luminescence (CPL) spectra for the weak electronic …
Efficient calculation of anharmonic vibrational spectra of large molecules with localized modes
The analysis and interpretation of the vibrational spectra of complex (bio) molecular
systems, such as polypeptides and proteins, requires support from quantum‐chemical …
systems, such as polypeptides and proteins, requires support from quantum‐chemical …
Quantitative assessment of the multiplicity of carbon–halogen bonds: carbenium and halonium ions with F, Cl, Br, and I
CX (X= F, Cl, Br, I) and CE bonding (E= O, S, Se, Te) was investigated for a test set of 168
molecules using the local CX and CE stretching force constants ka calculated at the M06 …
molecules using the local CX and CE stretching force constants ka calculated at the M06 …
MOVIPAC: Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations
T Weymuth, MP Haag, K Kiewisch… - Journal of …, 2012 - Wiley Online Library
We present the software package MoViPac for calculations of vibrational spectra, namely
infrared, Raman, and Raman Optical Activity (ROA) spectra, in a massively parallelized …
infrared, Raman, and Raman Optical Activity (ROA) spectra, in a massively parallelized …
A local-mode model for understanding the dependence of the extended amide III vibrations on protein secondary structure
The extended amide III region in vibrational spectra of polypeptides and proteins is
particularly sensitive to changes in secondary structure. To investigate this structural …
particularly sensitive to changes in secondary structure. To investigate this structural …