Surface structure at hexadecane and halo-hexadecane liquid/vapor interfaces

Vibrational spectra in the CH stretching region have been acquired from the n-hexadecane, 1-chlorohexadecane, and 1-bromohexadecane liquid/vapor interfaces using broadband vibrational sum-frequency spectroscopy. Different polarization conditions of the incident and generated fields are used to assess surface structure based on functional group alignment along the Surface normal (SsumSvisPIR) and within the plane of the surface (SsumPvisSIR). The n-hexadecane liquid/vapor interface evinces a surprising degree of conformational order, given that X-ray scattering studies imply an absence of any surface organization for alkanes above their surface freezing temperature. Replacing a terminal hydrogen of n-hexadecane with either a chlorine or bromine substituent significantly changes the out-of-plane surface structure, but the in-plane surface structure remains qualitatively unchanged. These effects are attributed to dipole-dipole interactions between the halogenated ends of the C-16 alkaries and are indicative of a higher surface activity of the halogenated ends, compared to the unsubstituted ends of the molecule.


Physical Characterization of Inclusion Complexes of Triphenyl Phosphate and Cyclodextrins in Solution.
Zhang, N; Zane, CP; Chen, Y; Yıldırım, Erol; Hinks, D; Tonelli, AE; Vinueza, NR; Pasquinelli, MA (American Chemical Society (ACS), 2020-01-16)
The goal of this work is to provide physical insights into the formation and stability of inclusion complexes (ICs) in aqueous solution between cyclodextrins (CDs) and a common flame retardant, triphenyl phosphate (TPP). Quantum chemistry calculations reveal the possible energetically favorable geometries of TPP in their 1:1 IC form with α-, β-, and γ-CDs as well as their associated complexation, conformational, and interaction energies. High-resolution mass spectrometry (MS) and tandem MS were used with el...
Optical and vibrational properties of nickel integrated germanium Zintl ion clusters
Ogun, Esra; Esentürk, Okan; Nalbant Esentürk, Emren (Elsevier BV, 2019-05-01)
Vibrational and optical properties of Ni-Ge clusters ([Ni2Ge9(PPh3)](2-), [Ni6Ge13(CO)(5)](4-)) have been investigated via UV-Vis, FTIR, and Fluorescence spectroscopies. Moreover, frequency and time-dependent (TD) electronic transition calculations have been performed to better characterize experimental findings, due to the scarcity of vibrational and optical spectroscopic studies on these type of clusters in the literature. UV-Vis spectroscopic analyses demonstrate a broad absorption band, with a maximum a...
Carboligation reactivity of benzaldehyde lyase (BAL, EC covalently attached to magnetic nanoparticles
TURAL, Bilsen; Turan, Ilke Simsek; TURAL, SERVET; Celebi, Bulent; Demir, Ayhan Sıtkı (Elsevier BV, 2013-03-31)
Epoxy-functionalized Fe3O4-SiO2 core-shell magnetic nanoparticles (epoxy-M-support) were prepared by modification with glycidyloxypropyltrimethoxysilane (GPTMS) and characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), and fourier transform infrared spectroscopy (FTIR) methods. Pure histidine-tagged recombinant benzaldehydelyase (BAL, EC 4.1.238) was efficiently immobilized onto the epoxy-M-support with covalent binding. An immobilized BAL epoxy-M-support system was tested to cat...
Electronic structure of Ge-5, Ge-17, Ge-5-O, and Ge-5-SiO2 nanoparticles
Katırcıoğlu, Şenay (Elsevier BV, 2004-07-05)
Electronic structure of optimized Ge-5, Ge-17, Ge-5 - O and Ge-5 embedded in SiO2. nanoparticles have been studied by density functional theory to find out the effect of cluster size and Ge-O bond(s) on the optical energy gap between LUMO and HOMO. It was found that the optical energy gap depends on both cluster size and the number of Ge-O bonds nonlinearly. The optical energy gap was found to be in visible light range when the Ge-5 nanoparticle has been embedded in SiO2 matrix.
Kinetic study of the reaction between hydroxyl-terminated polybutadiene and isophorone diisocyanate in bulk by quantitative FTIR spectroscopy
Kincal, D; Özkar, Saim (Wiley, 1997-12-05)
A kinetic study of the reaction between a hydroxyl-terminated polybutadiene (HTPB) and isophorone diisocyanate (IPDI) was carried out in the bulk state by using quantitative Fourier transform infrared(FTIR) spectroscopy. The reaction is shown to obey a second-order rate law, being first order in both the HTPB and IPDI concentrations. The activation parameters obtained from the evaluation of kinetic data are Delta H-double dagger = 41.1 +/- 0.4 kJ mol, Delta S-double dagger = -198 +/- 2 J K-1 mol(-1) and E-a...
Citation Formats
O. Esentürk, “Surface structure at hexadecane and halo-hexadecane liquid/vapor interfaces,” JOURNAL OF PHYSICAL CHEMISTRY B, pp. 10631–10635, 2004, Accessed: 00, 2020. [Online]. Available: