Molekülmodellrechnungen mit elektronischen rechenanlagen—V

Brandmüller, Josef; Schmid, Erich W.; Schrötter, H. W.; Nonnenmacher, Gerhard

doi:10.1016/0371-1951(61)80106-9

Cited by 26 publications

(5 citation statements)

References 5 publications

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“…Since the IR spectrum of NAT has not been reported before, the band assignment of the bulk spectrum will be provided first. The mode assignment is based on the comparison of NAT spectra with the respective alcohol and disulfide and other related compounds found in the literature, e.g., p -nitroanilines, , thiols, − and n -alkanes .…”

Section: Resultsmentioning

confidence: 99%

Structural Investigation of a Self-Assembled Monolayer of a p-Nitroanilino-Terminated Thiol

et al. 1996

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Monolayers of an end-group-modified thiol, 4-(12-mercaptododecyl)aminonitrobenzene (p-NO2-C6H4-NH(CH2)12SH) formed by self-assembly on Au substrates, were investigated by grazing-incidence reflection absorption infrared spectroscopy (IRRAS), X-ray photoelectron spectroscopy (XPS), near-edge X-ray absorption fine structure spectroscopy (NEXAFS), and contact angle measurements. The monolayer exhibits a packing of the alkyl chains which is 10-20% less dense compared to a monolayer of docosanethiol. The orientation of the aromatic end group was determined completely by a combination of IRRAS and NEXAFS. The 1,4-axis of the benzene ring is inclined to 52°with respect to the surface normal, and the plane of the benzene ring is rotated by 58°away from the plane defined by the 1,4-axis and the surface normal. No hydrogen bonding between the p-nitroaniline moieties is detected. The hydrocarbon chains do not show a preferred orientation. The film is described by a layered structure consisting of a layer of alkane chains with a high degree of gauche conformation beneath an oriented layer of the nitroaniline. Shifts of the vibrations of the alkane chain and the nitroaniline group in opposite directions are observed upon change of the temperature. This can be explained by a balance of contributions from the layer of the nitroaniline groups and the layer of the alkane chains to the total free enthalpy of the monolayer.

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Section: Resultsmentioning

confidence: 99%

Structural Investigation of a Self-Assembled Monolayer of a p-Nitroanilino-Terminated Thiol

et al. 1996

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“…The 3000−3500 cm -1 region of the spectra relates to absorptions of the NH 2 group. Table gives a detailed list of the IR absorption wavenumbers accompanied by literature values of PNA as a powder sample as well as PNA single crystals, with assignment of the absorptions to group vibrations and theoretical calculations . All spectra shown in Figure exhibit the typical characteristics of PNA. , However, a detailed analysis reveals deviations of the gas spectrum (Figure , trace IV) from the solid samples, i.e., PNA/ZSM-5 (II, III) and PNA/KBr (I), especially in the N−H stretching region (3000−3500 cm -1 ), which leads us to exclude a gas-like behavior of PNA in ZSM-5.…”

Section: Resultsmentioning

confidence: 99%

“…(a) In a controversial discussion [35][36][37] the following assignments were established: ν C-NH2 at 1303 cm -1 38 (for PNA in KBr) and δ CH at 1318 cm -1 32 while calculations indicated a CH vibration at 1289 cm -1 . 33 Szostak et al 32 reported differences between the spectra of a powder sample of PNA in KBr and that of a single-crystal PNA. First, the spectrum of the powder sample reveals the strongest band with a maximum intensity at 1304 cm -1 whereas for a crystal this band is located at 1340 cm -1 .…”

Section: Resultsmentioning

confidence: 99%

“…(c) Calculations and powder measurements 33 designate the peak at 1112 cm -1 to a δ CC vibration that shifts to 1120 cm -1 for single crystals. A similar shift is detected in the spectra of PNA in ZSM-5 (1120 cm -1 ) and PNA in KBr (1115 cm -1 ).…”

Section: Resultsmentioning

confidence: 99%

“…(a) In a controversial discussion − the following assignments were established: ν C - NH2 at 1303 cm -1 38 (for PNA in KBr) and δ CH at 1318 cm -1 32 while calculations indicated a CH vibration at 1289 cm -1 reported differences between the spectra of a powder sample of PNA in KBr and that of a single-crystal PNA.…”

Section: Resultsmentioning

confidence: 99%

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Three-Dimensional Ordering of Molecules: p-Nitroaniline in Aligned ZSM-5 Single Crystals

et al. 1997

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Single-crystal zeolites can be aligned in silicon grooves with a surface coverage of more than 50%. The crystals are fixed to the substrate with tetramethoxysilane. Access to the microporous system is checked with N 2 adsorption measurements. Two different types of ZSM-5 zeolites are used to realize a threedimensional ordering of p-nitroaniline (PNA). Coupled thermogravimetry/FTIR reveals a loading of PNA in ZSM-5 of 8 wt %, which amounts to almost four molecules/unit cell. FTIR spectra of PNA adsorbed into ZSM-5 zeolites best resemble single-crystal PNA. Polarization dependent photoluminescence experiments at 4.5 K reveal a high degree of orientation of the molecules. Slight differences in the synthesis condition of the two types are responsible for the different peaks at 522 and 560 nm in the emission spectrum.

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Chemische Anwendungen der Raman‐Spektroskopie

Schräder

1973

Angewandte Chemie

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Molekülmodellrechnungen mit elektronischen rechenanlagen—V

Cited by 26 publications

References 5 publications

Structural Investigation of a Self-Assembled Monolayer of a p-Nitroanilino-Terminated Thiol

Structural Investigation of a Self-Assembled Monolayer of a p-Nitroanilino-Terminated Thiol

Three-Dimensional Ordering of Molecules: p-Nitroaniline in Aligned ZSM-5 Single Crystals

Chemische Anwendungen der Raman‐Spektroskopie

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