Conformational and vibrational analysis of gamma-aminopropyltriethoxysilane

Adsorption and dissociation of H2O on Al(1 1 1) surface by density functional theory calculation

“…Besides, separate H and OH are found to be absorbed at two top sites on the clean Al(1 1 1) surface, which keeps consistent with the predicted dissociation product. For the case of H 2 O dissociation on O pre-adsorbed on Al(1 1 1) surface, the dissociation energy barrier (E barrier2 = 128.53 kJ/mol) is reduced significantly compared with that of on the clean Al(1 1 1) surface, which means that the activation energy required for H 2 O dissociation is decreased due to the catalytic role of Lixia Yang et al [21] came to a similar conclusion for H 2 O diffusion on clean and vacancy defective Al(1 1 1) surface, where it was shown that the activation energy on vacancy defective is lower than that of on clean Al (1 1 1) The silane coupling agent (KH550) can hydrolyser forming silanols with Si OH groups [22]. At present about the B. Arkles [23] theory on silane coupling agent interaction in the surface of materials is widely used.…”

Spectroscopic characterisation of hydroxyapatite and nanocrystalline apatite with grafted aminopropyltriethoxysilane: nature of silane–surface interaction

“…In Fig. 4b, the spectra of all samples after silylation show an additional broad band at 2900 cm -1 which can be attributed to the CH stretching modes of the CH 2 29 Si of solid NMR spectra of HAPD-Si, NCA-Si, and HAP-Si-poly groups, whereas lower frequency bands between 1300 and 1400 cm -1 may correspond to CH vibration modes [36]. Low-intensity broad bands were observed at about 3300 and 1600 cm -1 related to the presence of amino groups.…”

“…Low-intensity broad bands were observed at about 3300 and 1600 cm -1 related to the presence of amino groups. Other small bands between 600 and 650 cm -1 were owed to the Si-O-C stretching mode of trialkoxy groups [36,37], easily observable in the case of the polymerised silane sample HAP-Si-poly obtained by adding water to the toluene. Moreover, a small band appeared at about 1003 cm -1 for the samples after grafting (Fig.…”

Vibrational Analysis of 3‐Glycidoxypropyltrimethoxysilane Polymer

“…The calculations were performed with the Gaussian 03 software package . The standard 6–311 + G(d,p) basis set was applied to carry out the DFT calculations using B3LYP exchange‐correlation functional that gives very good results in calculations of molecular geometry and vibrational wavenumbers of organosilanes . That approach was used to optimize the structures, predict the energies, calculate force fields, vibrational frequencies, Raman activities and IR intensities.…”