Vibrational spectra and theoretical calculations of a natural pentacyclic triterpene alcool isolated from Mucuna pruriens
Sign Up to like & getrecommendations! Published in 2019 at "Structural Chemistry"
DOI: 10.1007/s11224-019-01431-9
Abstract: Nematode control is a significant problem in agriculture industry all over the world. The control is often made with the use of toxic chemicals which can bring detrimental effect to humans, animals, and the environment.… read more here.
Keywords: mucuna pruriens; vibrational spectra; theoretical calculations; pentacyclic triterpene ... See more keywords
Non-Hessian method for normal coordinate calculations: Application to evaluate vibrational spectra
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.112849
Abstract: Abstract Normal mode analysis has been employed to characterize fundamental phenomena in diverse scientific disciplines, including the identification of molecular vibrations in chemistry and their peak assignments in infrared and Raman spectra. The vibrational modes… read more here.
Keywords: vibrational spectra; chemistry; method; method normal ... See more keywords
Vibrational spectra analysis of amorphous lactose in structural transformation: Water/temperature plasticization, crystal formation, and molecular mobility.
Sign Up to like & getrecommendations! Published in 2020 at "Food chemistry"
DOI: 10.1016/j.foodchem.2020.128215
Abstract: Lactose is a common component found in many foods and dairy products. In this study, the vibrational signatures in the crystalline structure of α-, β-, and α-lactose monohydrate were calculated based on quantum chemistry calculation… read more here.
Keywords: vibrational spectra; temperature; water; chemistry ... See more keywords
Analysis of vibrational spectra in relation to the thermodynamic quantities close to the phase transitions in ammonium halides (NH4F and NH4I)
Sign Up to like & getrecommendations! Published in 2017 at "Optik"
DOI: 10.1016/j.ijleo.2017.01.107
Abstract: Abstract The pressure dependences of the vibrational frequencies of the TO and L modes are analyzed from the literature data and the thermodynamic quantities such as isothermal compressibility κT, thermal expansion αP and the specific… read more here.
Keywords: vibrational spectra; thermodynamic quantities; halides nh4f; ammonium halides ... See more keywords
Vibrational spectra, dielectric properties, conductivity mechanisms and third order nonlinear optical properties of guanidinium 4-aminobenzoate
Sign Up to like & getrecommendations! Published in 2019 at "Optical Materials"
DOI: 10.1016/j.optmat.2019.01.006
Abstract: Abstract The frequency response of dielectric permittivity measurements at temperatures 35 °C and 100 °C suggests enhanced inherent optical quality and few defects in the crystal. The Cole-Cole plot shows the presence of grain and grain boundary,… read more here.
Keywords: order; vibrational spectra; nonlinear optical; conductivity ... See more keywords
Molecular structure and vibrational spectra of quercetin and quercetin-5’-sulfonic acid
Sign Up to like & getrecommendations! Published in 2017 at "Vibrational Spectroscopy"
DOI: 10.1016/j.vibspec.2016.11.007
Abstract: Abstract Molecular structures of quercitin and quercitin sulfonic acid have been determined by DFT quantum chemical calculations. FT-IR and FT-Raman spectra have been measured in the solid state and discussed in terms of B3LYP/6-311G(2d,2p) approach.… read more here.
Keywords: vibrational spectra; molecular structure; sulfonic acid; quercetin ... See more keywords
Classical Trajectory of Molecules in Electromagnetic Field: A Handy Method to Simulate Molecular Vibrational Spectra.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01138
Abstract: Within harmonic approximations, molecular vibrational spectra are simulated in a standard way through force field diagonalization and following transformation of Cartesian to normal-mode tensor derivatives. This may become tedious for large systems of many thousands… read more here.
Keywords: molecular vibrational; vibrational spectra; trajectory molecules; electromagnetic field ... See more keywords
Analysis of Vibrational Spectra of Tetrafluoroethane Glasses Deposited by Physical Vapor Deposition
Sign Up to like & getrecommendations! Published in 2023 at "ACS Omega"
DOI: 10.1021/acsomega.3c00985
Abstract: This paper presents the results obtained in the study of structural phase transitions in thin films of R134A. The samples were condensed on a substrate by physical deposition of R134A molecules from the gas phase.… read more here.
Keywords: structural phase; spectra tetrafluoroethane; vibrational spectra; deposition ... See more keywords
Vibrational spectra of neutral and doped oligothiophenes and polythiophene
Sign Up to like & getrecommendations! Published in 2023 at "RSC Advances"
DOI: 10.1039/d2ra07625j
Abstract: We have measured the infrared, Raman and inelastic neutron scattering (INS) spectra of a series of oligothiophenes (bithiophene, terthiophene, quarterthiophene, sexithiophene and octithiophene) and polythiophene, both pristine and after doping with iodine. The spectra of… read more here.
Keywords: neutral doped; polythiophene; infrared raman; doped oligothiophenes ... See more keywords
Ro-vibrational spectra of the simplest deuterated criegee intermediate CD2OO
Sign Up to like & getrecommendations! Published in 2020 at "Chinese Journal of Chemical Physics"
DOI: 10.1063/1674-0068/cjcp1911195
Abstract: Criegee intermediates are of significance in the atmospheric chemistry. In this work, the ro-vibrational spectra of the simplest deuterated Criegee intermediate, CD \begin{document}$ _2 $\end{document} OO, were studied by a vibrational self-consistent field/virtual configuration interaction… read more here.
Keywords: vibrational spectra; deuterated criegee; simplest deuterated; criegee intermediate ... See more keywords
Study of vibrational spectra and dissociation energies in dihaloacetylenes with equivalent and different halogens: an algebraic approach
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Physics"
DOI: 10.1080/00268976.2020.1836409
Abstract: ABSTRACT Using the U(4) algebraic model, a detailed study on the vibrational spectra of seven dihaloacetylenes, four with equivalent halogens(FCCF, ClCCCl, BrCCBr and ICCI) and three with different halogens(ClCCBr, ClCCI and BrCCI) has been reported… read more here.
Keywords: vibrational spectra; dissociation energies; different halogens; algebraic model ... See more keywords