Vibrational spectra

Ebook "Theory of sum frequency generation spectroscopy" describes fundamental theory and recent advances of sum frequency generation (SFG) spectroscopy. SFG spectroscopy is widely used as a powerful tool of surface characterization, although theoretical interpretation of the obtained spectra has been a major bottleneck for most users.

273p tracanhphuonghoa1007 22-04-2024 9 3   Download

Ebook "A structural and vibrational study of the chromyl chlorosulfate, fluorosulfate, and nitrate compounds" presents important studies related to the structural and vibrational properties on the chromyl compounds based on Ab-initio calculations. The synthesis and the study of such properties are of chemical importance because the stereo-chemistries and reactivities of these compounds are strongly dependent on the coordination modes that adopt the different ligands linked to the chromyl group.

90p coduathanh1122 27-03-2024 3 1   Download

Part 1 book "Structural dynamics" includes content: Undamped single degree of freedom system; damped single degree of freedom system; response of one degree of freedom system to harmonic loading; response to general dynamic loading; response spectra; nonlinear structural response; free vibration of a shear building; forced motion of shear buildings; reduction of dynamic matrices; dynamic analysis of beams; dynamic analysis of plane frames.

325p muasambanhan06 01-02-2024 5 1   Download

The surface-enhanced Raman scattering (SERS) phenomenon of 2,4,5- trichlorophenoxyacetic acid (2,4,5-T) adsorbed on Au20 pyramidal cluster is studied by Density Functional Theory. All possible adsorption configurations between the adsorbate and the Au20 clusters are evaluated and the vibrational assignments of normal Raman and SERS spectra are analyzed.

11p vidudley 20-02-2023 2 2   Download

In the paper "A Raman Spectroscopy Study of Disorder and Local Vibrational Modes in \({\rm{L}}{{\rm{a}}_{{\rm{0:7}}}}{\rm{S}}{{\rm{r}}_{{\rm{0:3}}}}{\rm{M}}{{\rm{n}}_{{\rm{1 - x}}}}{{\rm{M}}_{\rm{x}}}{{\rm{O}}_{\rm{3}}}\) (M=Fe, Co)", the authors present results of Raman scattering and X-ray diraction studies of \({\rm{L}}{{\rm{a}}_{{\rm{0:7}}}}{\rm{S}}{{\rm{r}}_{{\rm{0:3}}}}{\rm{M}}{{\rm{n}}_{{\rm{1 - x}}}}{{\rm{M}}_{\rm{x}}}{{\rm{O}}_{\rm{3}}}\) (M=Fe, Co) manganites. Some Mn atoms were replaced by Fe and Co with x in the range of 0.0 { 0.75.

4p runordie5 04-07-2022 3 2   Download

The report of an IUPAC Task Group, formed in 2011 on “Intensities and line shapes in high-resolution spectra of water isotopologues from experiment and theory” (Project No. 2011-022-2-100), on line profiles of isolated high-resolution rotational-vibrational transitions perturbed by neutral gas-phase molecules is presented.

13p runordie3 27-06-2022 7 2   Download

Nanoclusters have been emerging as potential building blocks for advanced nanostructured materials with desired catalytic, magnetic, and electronic properties. However, determining the structure of doped atomic clusters encounters many difficulties. A powerful approach to assign the ground state geometries of atomic clusters has been the comparison the recorded vibrational infrared spectra with the corresponding computed ones.

6p vikissinger 03-03-2022 14 1   Download

A new method is developed for calculating the vibration-rotation-tunneling spectra of molecular clusters consisting of rigid monomers. The method is based on generation of optimized bases for each monomer. First, a sequential symmetry adaptation procedure is developed for relating the symmetries of monomer basis functions with the symmetries of the eigenstates of the cluster. Then this symmetry adaptation procedure is used in the generation of optimized bases and combining them for finding the eigenstates.

25p langthannam 29-12-2021 14 0   Download

The molecular structure of bis(2‒isobutyrylamidophenyl)amine (H3 LNNN) has been determined from single‒crystal X-ray diffraction data. The crystal packing of H3 LNNN is governed by the N–H⋯O and C–H⋯O hydrogen-bonding and C–H⋯π stacking interactions between the vicinal molecules. The intermolecular interactions in the crystal structure of H3 LNNN have been also examined via Hirshfeld surface analysis and fingerprint plots. The Hirshfeld surface analysis showed that the important role of N–H⋯O and C– H⋯π interactions in the solid‒state structure of H3 LNNN.

33p langthannam 29-12-2021 7 0   Download

The experimental data were compared with the theoretical results obtained by the quantum chemical calculations of the DFT/B3LYP method with LANL2DZ basis set. A detailed interpretation of the FT-IR spectra of the studied compounds was performed based on the total energy distribution. In order to investigate the electronic structures and the UV-Vis spectrum of complex 5, time-dependent density functional theory calculation was taken into account.

45p tudichquannguyet 29-11-2021 8 1   Download

The UV-vis absorption result showed the coabsorption spectra of the parent phases in the composites. Magnetization curves presented a sharp increase in saturation magnetization MS with NFO content from 0.014 emu/g for the PTO sample to 14.360 emu/g for the composite containing 50 mol% NFO. This study indicates an effective method in the search for multilayer composites.

10p spiritedaway36 28-11-2021 7 1   Download

In this study, two heterometallic transition metal complexes with the formulas [CoK4(µ10-C6H5O7)2]n and [CdK(µ8-C6H5O7)(µ-H2O)(H2O)]n were synthesized as crystalline compounds. The structures of these crystalline metal complexes were characterized by their spectral analyses (FT-IR, FT-Raman, thermal analysis, magnetic properties, and single-crystal X-ray diffraction techniques). According to the spectral data of the new metal complexes obtained, both metal complexes are in the monoclinic crystal system and in the P21/c and P21 space groups, respectively.

14p tudichquannguyet 29-11-2021 9 1   Download

Thes tructures of the crystalline compounds were characterized via their spectral analyses. General information about the structures of the newly obtained Hofmann-type clathrates was obtained from their vibration spectra by considering significant changes in the vibration peaks of the cyanide group, water ligand molecule, and guest molecules (water and 1,4-dioxane). The thermal behavior of the Hofmann-type clathrates was investigated in the range of 25–500°C.

14p tudichquannguyet 29-11-2021 6 0   Download

One-step facile synthesis of boron containing ZSM-5 microspheres is developed using 1,6-diaminohexane as the structure-directing agent and cetyltrimethylammonium bromide as the mesoporogen. High boron incorporation up to Si/B ratio of 38 is achieved and evidenced by the stretching vibrations of B–O–Si at 667cm−1 and 917cm−1 using Fourier-transform infrared spectra. The morphology of the crystals resembles berry-like spheres with sizes approximately 15 µm, which is composed of aggregated nanocrystals having sizes around 450 nm, is observed using scanning electron microscopy.

18p tudichquannguyet 29-11-2021 11 1   Download

In this study, synthesis of two new heteronuclear tetracyanonickelate(II) clathrates based on 4-aminopyridine (4AP) and guest water (H2O) molecule and investigation of their structural properties were reported. These clathrates were characterized by using vibration spectroscopy, elemental, thermal analysis and single crystal X-ray diffraction (SC-XRD) techniques. Examining the elemental and spectral data of these clathrates, it was observed that the formulas [Zn(II)(4AP)2Ni(µ-CN)2(CN)2]·6H2O and [Cu(II)(4AP)4Ni(µCN)2(CN)2]·H2O were defined their structures.

18p tudichquannguyet 29-11-2021 13 1   Download

In this study, synthesis of two new tetracyanocadmate(II) and tetracyanozincate(II) complexes based on 3-aminopyridine (3AP) and investigation of their structural properties were reported. These complexes were characterized by using vibration spectroscopy, elemental, thermal analysis and single crystal X-ray diffraction (SC-XRD) techniques. Investigation of the elemental, spectral and single crystal data of these complexes showed that the formulas [Cd(3AP)2Zn(μ4 -CN)4]n(1) and [Cd(3AP)2Cd(μ4-CN)4]n(2) fully explained their crystal structure.

14p tudichquannguyet 29-11-2021 10 1   Download

In this work, the Raman and IR active vibrational modes of GaN structure were calculated using correlation method. All the experimental Raman peaks were assigned in the Raman spectra of GaN/AlxGa1-xN/AlN/Si structures, which were prepared using metalorganic chemical vapor deposition (MOCVD) technique. The effect of AlxGa1-xN buffer layer with various of x values (0.011; 0.02; 0.037; 0.053; 0.49; 1) on the structure properties of GaN was studied by mean of Raman spectroscopy.

8p nguathienthan6 06-07-2020 8 1   Download

Human dentin, as an important calcified tissue in the body, plays significant roles in withstanding masticatory forces and has a complex hierarchical organization. Understanding the composition and ultrastructure of dentin is critical for elucidating mechanisms of biomineralization under healthy and pathological states.

9p partimesinhvien 08-05-2020 13 1   Download

In the present study extracellular polysaccharide (EPS) was characterized from Pseudomonas aeruginosa B01. EPS was purified using ethanol precipitation and dialysis. The purified EPS from P. aeruginosa B01 was analyzed using a High Performance Liquid Chromatography (HPLC). The infrared spectra of EPS from P. aeruginosa B01 clearly showed the presence of carboxylate groups. The FT-IR spectrum indicated an intense absorption band in the region of 3296 cm-1 on the stretching vibration of hydroxyl groups (OH).

12p trinhthamhodang4 22-03-2020 13 0   Download

In this study, we report the vibrational infrared spectra of most stable SinMn2+ clusters (n=5–9) using density functional theory calculations. An attempt has been made to theoretically construct infrared spectra of the investigated clusters in case of more than one stable isomers coexisting. The finding results would serve as fringerprints for further structural identification of interested clusters.

8p abcxyz123_02 03-03-2020 19 1   Download