The assignment of the vibrations of substituted mercaptotetrazoles based on quantum chemical calculations

Sägmüller, Bernd; Freunscht, P.; Schneider, Siegfried

doi:10.1016/s0022-2860(98)00846-1

Cited by 10 publications

(7 citation statements)

References 5 publications

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“…To facilitate interpretation, the SERS bands of N -acetylalanine along with their assignments performed with the help of the theoretical calculation using DFT at the BLYP-6311G level are summarized in Table . It should be mentioned that the results of quantum chemical calculation at the BLYP-6311G level match the experimental data. − …”

Section: Resultssupporting

confidence: 52%

“…It should be mentioned that the results of quantum chemical calculation at the BLYP-6311G level match the experimental data. [31][32][33][34][35][36][37][38] At the very beginning, in the spectrum of Figure 1a, the strongest peak at 1005 cm -1 can be ascribed to NH wagging. The peaks with medium intensity at 1391, 1236, and 385 cm -1 are all related to the vibrations of the CO 2group.…”

Section: Resultsmentioning

confidence: 99%

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N-Acetylalanine Monolayers at the Silver Surface Investigated by Surface Enhanced Raman Scattering Spectroscopy and X-ray Photoelectron Spectroscopy: Effect of Metallic Ions

et al. 2008

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Surface-enhanced Raman scattering (SERS) spectroscopy was applied to observe the process and structure of N-acetylalanine molecules self-assembled at the silver surface. SERS data show that the N-acetylalanine molecules adsorb at the silver surface through the amino group and the entire carboxyl group in a perpendicular way after a self-reorganization. Results of SERS and X-ray photoelectron spectroscopic experiments indicate that the Ce 3+ affects the structure of monolayers because of the binding reaction between the Ce 3+ and the carbonyl along with the amino groups in N-acetylalanine. The Ce 3+ capped by N-acetylalanine monolayers can be removed by adding EDTA solution and the original structure of monolayers is recovered. However, the impact of K + on the structure of N-acetylalanine monolayers is slight and can be ignored.

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Section: Resultssupporting

confidence: 52%

Section: Resultsmentioning

confidence: 99%

N-Acetylalanine Monolayers at the Silver Surface Investigated by Surface Enhanced Raman Scattering Spectroscopy and X-ray Photoelectron Spectroscopy: Effect of Metallic Ions

et al. 2008

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“…These N–H vibrations are completely absent in ETT capped NC samples and confirm the assumption that ligand exchange of OLA by ETT was successful. ETT capped NCs show the weak stretching vibration of the tetrazole rings bound to the NC surface near 1020–1160 cm −1 . As described by Voitekhovich et al, these vibrations tend to alter due to different binding possibilities of the tetrazole rings to the NC surface.…”

Section: Resultsmentioning

confidence: 74%

“…ETT capped NCs show the weak stretching vibration of the tetrazole rings bound to the NC surface near 1020-1160 cm -1 . [28,29] As described by Voitekhovich et al these vibrations tend to alter due to different binding possibilities of the tetrazole rings to the NC surface. Furthermore, in ETT capped NC samples the distinct vibration of the pure and unbound ligand at 3067 cm -1 is absent.…”

Section: Attenuated Total Reflectance Fourier Transform Infrared Spec...mentioning

confidence: 90%

Virtually Bare Nanocrystal Surfaces: Significantly Enhanced Electrical Transport in CuInSe₂ and CuIn_1−xGa_xSe₂ Thin Films upon Ligand Exchange with Thermally Degradable 1‐Ethyl‐5‐Thiotetrazole

Lauth

Marbach

Meyer

et al. 2013

Adv Funct Materials

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A facile and safe ligand exchange method for readily synthesized CuInSe2 (CIS) and CuIn1‐xGaxSe2 (CIGS) nanocrystals (NCs) from oleylamine to 1‐ethyl‐5‐thiotetrazole, preserving the colloidal stability of the chalcopyrite structure, is presented. 1‐Ethyl‐5‐thiotetrazole as thermally degradable ligand is adapted for the first time for trigonal pyramidal CIS (18 nm), elongated CIS (9 nm) and CIGS NCs (6 nm). Exchanged NC solutions are processed onto gold electrodes yielding ordered thin films. These films are thermally annealed at 260 °C to completely remove 1‐ethyl‐5‐thiotetrazol leaving individual closely assembled NCs with virtually bare surfaces. The current–voltage characteristics of the NC solids are measured prior to ligand thermolysis in the dark and under illumination and after ligand thermolysis in the same manner. The conductivity of trigonal pyramidal CIS increases by four orders of magnitude (1.4 × 10−9 S cm−1 (dark) to 1.4 × 10−5 S cm−1 (illuminated)) for ligand‐free NC films. Elongated CIS NC films show a three orders of magnitude conductivity increase and CIGS NC films exhibit improved conductivity by two orders of magnitude. Conductivity enhancement thereby depends on the NC size accentuating the role of trap‐states and internal grain boundaries in ligand‐free NC solids for electrical transport. This approach for the first time offers the possibility to address chalcopyrite materials’ electrical properties in a virtually ligand‐free state.

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“…In the FT-IR spectrum, the S-H stretching vibration band is observed around 2530 cm -1 [2,25,26]. This band was calculated for 2-ATP, 3-ATP, and 4-ATP at 2363, 2427, 2364 cm -1 , respectively, and it was observed experimentally at 2522, 2553 and 2545 cm -1 , respectively.…”

Section: Ir Spectroscopic Analysismentioning

confidence: 72%

Experimental and theoretical investigations (FTIR, UV-VIS spectroscopy, HOMO-LUMO, NLO and MEP analysis) of aminothiophenol isomers

Kalaycı¹,

Kınaytürk²,

Tunalı³

2022

Bull. Chem. Soc. Eth.

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ABSTRACT. In this research, theoretical and experimental investigation was performed on the structural and spectral data of aminothiophenol isomers. The theoretical electronic structure analyses were performed by density functional theory at the B3LYP level with the LanL2DZ basis set in the gas phase of the isolated compounds at the ground state. Potential energy distribution analysis was performed to determine the assignments of the vibration bands. Experimental and theoretical spectroscopic data were compared. Energy gap, ionization potential, electron affinity, and electronegativity were obtained through frontier molecular orbitals. KEY WORDS: Aminothiophenols, Density functional theory, Polarizability, Vibrational assignments, Molecular electrostatic potential surface Bull. Chem. Soc. Ethiop. 2021, 35(3), 601-614. DOI: https://dx.doi.org/10.4314/bcse.v35i3.11

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The assignment of the vibrations of substituted mercaptotetrazoles based on quantum chemical calculations

Cited by 10 publications

References 5 publications

N-Acetylalanine Monolayers at the Silver Surface Investigated by Surface Enhanced Raman Scattering Spectroscopy and X-ray Photoelectron Spectroscopy: Effect of Metallic Ions

N-Acetylalanine Monolayers at the Silver Surface Investigated by Surface Enhanced Raman Scattering Spectroscopy and X-ray Photoelectron Spectroscopy: Effect of Metallic Ions

Virtually Bare Nanocrystal Surfaces: Significantly Enhanced Electrical Transport in CuInSe₂ and CuIn_1−xGa_xSe₂ Thin Films upon Ligand Exchange with Thermally Degradable 1‐Ethyl‐5‐Thiotetrazole

Experimental and theoretical investigations (FTIR, UV-VIS spectroscopy, HOMO-LUMO, NLO and MEP analysis) of aminothiophenol isomers

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The assignment of the vibrations of substituted mercaptotetrazoles based on quantum chemical calculations

Cited by 10 publications

References 5 publications

N-Acetylalanine Monolayers at the Silver Surface Investigated by Surface Enhanced Raman Scattering Spectroscopy and X-ray Photoelectron Spectroscopy: Effect of Metallic Ions

N-Acetylalanine Monolayers at the Silver Surface Investigated by Surface Enhanced Raman Scattering Spectroscopy and X-ray Photoelectron Spectroscopy: Effect of Metallic Ions

Virtually Bare Nanocrystal Surfaces: Significantly Enhanced Electrical Transport in CuInSe2 and CuIn1−xGaxSe2 Thin Films upon Ligand Exchange with Thermally Degradable 1‐Ethyl‐5‐Thiotetrazole

Experimental and theoretical investigations (FTIR, UV-VIS spectroscopy, HOMO-LUMO, NLO and MEP analysis) of aminothiophenol isomers

Contact Info

Product

Resources

About

Virtually Bare Nanocrystal Surfaces: Significantly Enhanced Electrical Transport in CuInSe₂ and CuIn_1−xGa_xSe₂ Thin Films upon Ligand Exchange with Thermally Degradable 1‐Ethyl‐5‐Thiotetrazole