Results 31 to 40 of about 17,263 (255)

Scaled Quantum FT-IR and FT-Raman Spectral Analysis of 1-Methoxynaphthalene

open access: yesE-Journal of Chemistry, 2010
The structural and vibrational property of 1-methoxynaphthalene has been studied. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using B3LYP/6-31G (d, p) basis set and was scaled using various scale factors ...
M. Govindarajan, S. Periandy, K. Ganesan
doaj   +1 more source

Ft-raman, ft-ir, nmr and dft calculations of 5-bromo-1h benzimidazole

open access: yesSakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2017
This paper were investigated spectroscopic studies of 5-bromo-1h benzimidazole (5Br1HB) with FT-Raman and FT-IR spectral techniques. To produce a tables of vibrational spectra, Mulliken and NMR analysis, density of function theory (DFT) calculations ...
Emine Babur Şaş, Mustafa Kurt
doaj   +1 more source

1064 nm FT-Raman spectroscopy for investigations of plant cell walls and other biomass materials

open access: yesFrontiers in Plant Science, 2014
Raman spectroscopy with its various special techniques and methods has been applied to study plant biomass for about 30 years. Such investigations have been performed at both macro- and micro-levels. However, with the availability of the Near-IR (1064 nm)
Umesh eAgarwal
doaj   +1 more source

Exploring flexibility, intermolecular interactions and ADMET profiles of anti-influenza agent isorhapontigenin: A quantum chemical and molecular docking study

open access: yesHeliyon, 2022
Isorhapontigenin (IRPG) drug emerges as promising efficient inhibitor for H1N1 and H3N2 subtypes which belong to influenza A virus; reported with IC50 value of 35.62 and 63.50 μM respectively.
Sathya Bangaru   +3 more
doaj   +1 more source

FT-Raman Spectra of Saffron (Crocus Stivus L.); A Possible Method for Standardization of Saffron [PDF]

open access: yesIranian Journal of Chemistry & Chemical Engineering, 2000
FT-Raman Spectra of Saffron (crocus sativus L.) with a partial assignment is reported. Based on the Raman data, it is concluded that main pigments in saffron are crocins and crocetin.
Amanollah Aminzadeh
doaj  

Raman Spectroscopy Techniques and Technology as a Tool in Environmental Water Analysis [PDF]

open access: yesAerul şi Apa: Componente ale Mediului
Although the normal Raman scattering effect is inherently weak in diluted solutions such as environmental waters and dedicated enhancing techniques are already suitable for trace analysis of many harmful compounds, pollutants, toxins, and other species ...
Karlo MAŠKARIĆ   +6 more
doaj   +1 more source

Molecular structure, vibrational spectra, NBO, Fukui function, HOMO-LUMO analysis and molecular docking study of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione

open access: yesMacedonian Journal of Chemistry and Chemical Engineering, 2017
Theoretical and experimental FT-IR and FT-Raman vibrational spectral analysis of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione have been recorded in the region 4000-400 cm-1 and 4000-100 cm-1 insolid phase.
Haitham AlRabiah   +6 more
doaj   +1 more source

Functionalizing Micro‐to‐Mesoscopic Electrode Architectures for Regulating Electron Transfer Behaviors in Electrocatalysis

open access: yesAdvanced Functional Materials, EarlyView.
A systematic review is conducted to assess the influence of electrode architecture across micro‐ to mesoscopic length scales on electron‐transfer pathways in electrocatalysis. We discuss the structure‐activity relationships in electrocatalytic applications, including resource recovery and environmental remediation, and provide cost‐effective, efficient
Manshu Zhao   +6 more
wiley   +1 more source

Electron‐Deficient Linkers Enhance H2O2 Electrosynthesis in Covalent Organic Frameworks

open access: yesAdvanced Functional Materials, EarlyView.
Linker π‐conjugation modulates the electronic state of the Ni–N4 centers and their interaction with the key *OOH intermediate while preserving the primary coordination motif. NiPc‐PTDA delivers an H2O2 selectivity of 92% and a production rate of 34.8 mol gcat−1 h−1, highlighting linker electronic properties as a molecular design parameter for NiPc ...
Houting Xie   +7 more
wiley   +1 more source

Molecular Spectroscopy as an alternative for dating Textiles

open access: yesMATEC Web of Conferences, 2015
Ancient linen textiles undergo with time a slow change reflected in their Infrared and Raman spectra. The recording of FT-IR and FT-Raman spectra, that reveals a disappearance of some bands and appearance of other ones during the centuries, enables a ...
Baraldi Pietro, Tinti Anna
doaj   +1 more source

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