Browse
Submit Data
Databases
API
Help

Dataset Information

6 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Preparation and characterization of chemically bonded argon-boroxol ring cation complexes.

ABSTRACT: The cation complexes [ArB3O4]+, [ArB3O5]+, [ArB4O6]+ and [ArB5O7]+ were prepared via a laser vaporization supersonic ion source in the gas phase. Their vibrational spectra were measured via mass-selected infrared photodissociation spectroscopy. Spectroscopy combined with quantum chemical calculations revealed that the [ArB3O5]+, [ArB4O6]+ and [ArB5O7]+ cation complexes have planar structures each involving an aromatic boroxol ring and an argon-boron covalent bond. In contrast, the [ArB3O4]+ cation is characterized to be a weakly bound complex with a B3O4+ chain structure.

SUBMITTER: Jin J

PROVIDER: S-EPMC5627188 | biostudies-other | 2017 Sep

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Preparation and characterization of chemically bonded argon-boroxol ring cation complexes.

Jin Jiaye J Li Wei W Liu Yuhong Y Wang Guanjun G Zhou Mingfei M

Chemical science 20170717 9

The cation complexes [ArB3O4]+, [ArB3O5]+, [ArB4O6]+ and [ArB5O7]+ were prepared via a laser vaporization supersonic ion source in the gas phase. Their vibrational spectra were measured via mass-selected infrared photodissociation spectroscopy. Spectroscopy combined with quantum chemical calculations revealed that the [ArB3O5]<sup ...[more]

PMID: 28989687

Similar Datasets

Ring-Size Effects on the Stability and Spectral Shifts of Hydrogen Bonded Cyclic Ethers Complexes.

Project description:In order to investigate ring-size effects on the stability and spectral shifts of hydrogen bonded cyclic ethers complexes, the strength of hydrogen bonds in gas phase complexes formed between 2,2,2-trifluoroethanol (TFE) and selected cyclic ethers were examined using FTIR spectroscopy. TFE was chosen as hydrogen bond donor in these complexes, while trimethylene oxide (TMO), tetrahydrofuran (THF) and tetrahydropyran (THP) were selected as hydrogen bond acceptors. Comparable OH-stretching red shifts were observed in the three kinds of complexes. The difference of red shifts is so small (<7?cm-1) for TFE-TMO/THF/THP complexes that one can conclude that their stabilities and the strength of the hydrogen bonds are nearly similar and do not show any marked dependence with the ring size of the hydrogen bond acceptor. The equilibrium constants for the complexation were determined, and atoms-in-molecules (AIM) and natural bond orbital (NBO) analyses were performed to further investigate the intermolecular interactions. Regardless of the ring size, hydrogen bonds in the complexes showed similar strength, in agreement with the observed OH-stretching red shifts.

| S-EPMC5784011 | biostudies-literature

Direct IR Absorption Spectra of Propargyl Cation Isolated in Solid Argon.

Project description:The direct infrared (IR) absorption spectra of propargyl cations were recorded. These cations were generated via the electron bombardment of a propyne/Ar matrix sample during matrix deposition. Secondary photolysis with selected ultraviolet (UV) light was used for grouping the observed bands of various products. The band assignment of the propargyl cation in solid Ar was performed according by referring to the previous infrared photodissociation (IRPD) and velocity-map imaging photoelectron (VMI-PE) data, and via theoretical predictions of the anharmonic vibrational wavenumbers, band intensities, and deuterium-substituted isotopic ratios. Almost all the IR active bands with an observable intensity were recorded and the ?11 mode was reported for the first time.

| S-EPMC6158168 | biostudies-literature

Hydrogen-bonded nickel(I) complexes.

Project description:A series of nickel(ii) tris(2-pyridylmethyl)amine (TPA) complexes featuring appended hydrogen bonds (H-bonds) to halides (F, Cl, Br) was synthesized and charcterized. Reduction to the nickel(i) state provided access to an unusual nickel(i) fluoride complex stabilized by H-bonds, enabling structural and spectroscopic characterization.

| S-EPMC7931650 | biostudies-literature

Side-On Bonded Beryllium Dinitrogen Complexes.

Project description:The preparation and spectroscopic identification of the complexes NNBe(?2 -N2 ) and (NN)2 Be(?2 -N2 ) and the energetically higher lying isomers Be(NN)2 and Be(NN)3 are reported. NNBe(?2 -N2 ) and (NN)2 Be(?2 -N2 ) are the first examples of covalently side-on bonded N2 adducts of a main-group element. The analysis of the electronic structure using modern methods of quantum chemistry suggests that NNBe(?2 -N2 ) and (NN)2 Be(?2 -N2 ) should be classified as ? complexes rather than metalladiazirines.

| S-EPMC7317369 | biostudies-literature

The Influence of the Position of the Double Bond and Ring Size on the Stability of Hydrogen Bonded Complexes.

Project description:To study the influence of the position of the double bond and ring size on the stability of hydrogen bonded complexes, the 1:1 complexes formed between 2,2,2-trifluoroethanol (TFE) and three heterocyclic compounds including 2,3-dihydrofuran (2,3-DHF), 2,5-dihydrofuran (2,5-DHF) and 3,4-dihydropyran (3,4-DHP) were investigated systematically. The formation of hydrogen bonded TFE-2,3-DHF, TFE-2,5-DHF and TFE-3,4-DHP complexes were identified by gas phase FTIR spectroscopy at room temperature, and the OH-stretching fundamental transition of TFE was red shifted upon complexation. The competition between the O atom and ?-electrons bonding sites within the complexes was studied, and the O-H···? type hydrogen bond was found to be less stable than the O-H···O in all three cases. The observed red shifts of the OH-stretching fundamental transitions in the complexes were attributed to the formation of O-H···O hydrogen bond. Equilibrium constants of the complexation reactions were determined from measured and calculated OH-stretching fundamental intensities. Both theoretical calculations and experimental results reveal that the hydrogen bond strengths in the complexes follow the sequence: TFE-2,5-DHF?>?TFE-2,3-DHF???TFE-3,4-DHP, thus the position of the double bond exerts significantly larger influence than ring size on the stability of the selected hydrogen bonded complexes.

| S-EPMC5596019 | biostudies-literature

abFASP-MS: affinity-based filter-aided sample preparation mass spectrometry for quantitative analysis of chemically labeled protein complexes.

Project description:Affinity purification coupled to 1-D gel-free liquid chromatography mass spectrometry (LC-MS) is a well-established and widespread approach for the analyses of noncovalently interacting protein complexes. In this study, two proteins conjugated to a streptavidin-binding peptide and hemagglutinin double tag were expressed in the respective Flp-In HEK293 cell lines: green fluorescent protein (SH-GFP) and TANK binding kinase 1 (SH-TBK1_MOUSE). Fluorescent anti-HA immunoblots revealed that the expression level of SH-GFP was ?50% lower than that of SH-TBK1_MOUSE. Subsequently, the input material was normalized to obtain a similar quantity of purified SH-tagged proteins. Optimization of the release of protein complexes from the anti-HA-agarose with different eluting agents was then assessed. With respect to the total number of protein groups identified in the purified complexes, elution with 2% SDS surpassed both 100 mM glycine and 100 mM formic acid. Relative quantitation of the purified protein complexes using TMT 6-plex reagents confirmed the higher efficiency of the 2% SDS elution followed by filter-aided sample preparation (FASP). The data presented in this study provide a new application of FASP to quantitative MS analysis of affinity-purified protein complexes. We have termed the approach abFASP-MS, or affinity-based filter-aided sample preparation mass spectrometry.

| S-EPMC3923452 | biostudies-literature

MM Quadruply Bonded Complexes Supported by Vinylbenzoate Ligands: Synthesis, Characterization, Photophysical Properties and Application as Synthons.

Project description:From the reactions between M2(T i PB)4 compounds and meta and para - vinylbenzoic acids (2 equiv) in toluene at room temperature the compounds trans-M2(T i PB)2L2, where L = m-vinylbenzoate 1A (M = Mo) and 1B (M = W) and T i PB = 2,4,6-triisopropylbenzoate, and where L = p-vinylbenzoate 2A (M = Mo) and 2B (M = W) have been isolated. Compounds 1A and 2A have been shown to undergo Heck carbon-carbon coupling reactions with phenyliodide to produce trans-Mo2(T i PB)2(O2CC6H4-m-CH=CH-C6H5)2,3A and trans-Mo2(T i PB)2(O2CC6H4-p-CH=CH-C6H5)2, 4A. The molybdenum compounds 1A and 2A have been structurally characterized by single crystal X-ray crystallography. All the new compounds have been characterized by 1H NMR, IR, UV-Visible absorption and emission spectroscopy, high resolution MALDITOF MS, fs- and ns- transient absorption spectroscopy and fs- time-resolved IR spectroscopy. Electronic structure calculations employing density functional theory, DFT, and time-dependent DFT have been employed to aid in the interpretation of spectral data. All compounds show intense absorptions in the visible region corresponding to M2δ to Lπ* charge transfer transitions. The lifetimes of the 1MLCT state fall in the range of 1 - 10 ps and for the molybdenum complexes the T1 states are 3δδ* with lifetimes ~50 μs while for the tungsten complexes the T1 are 3 MLCT with lifetimes in the range of 3 - 10 ns.

| S-EPMC4583209 | biostudies-literature

Relativistic Effects on NMR Parameters of Halogen-Bonded Complexes.

Project description:Relativistic effects are found to be important for the estimation of NMR parameters in halogen-bonded complexes, mainly when they involve the heavier elements, iodine and astatine. A detailed study of 60 binary complexes formed between dihalogen molecules (XY with X, Y = F, Cl, Br, I and At) and four Lewis bases (NH3, H2O, PH3 and SH2) was carried out at the MP2/aug-cc-pVTZ/aug-cc-pVTZ-PP computational level to show the extent of these effects. The NMR parameters (shielding and nuclear quadrupolar coupling constants) were computed using the relativistic Hamiltonian ZORA and compared to the values obtained with a non-relativistic Hamiltonian. The results show a mixture of the importance of the relativistic corrections as both the size of the halogen atom and the proximity of this atom to the basic site of the Lewis base increase.

| S-EPMC6930553 | biostudies-literature

Preparation and Characterization of Polyelectrolyte Complexes of Hibiscus esculentus (Okra) Gum and Chitosan.

Project description:Polyelectrolyte complexes (PECs) of Okra gum (OKG) extracted from fruits of Hibiscus esculentus (Malvaceae) and chitosan (CH) were prepared using ionic gelation technique. The PECs were insoluble and maximum yield was obtained at weight ratio of 7?:?3. The supernatant obtained after extracting PECs was clearly representing complete conversion of polysaccharides into PECs. Complexation was also evaluated by measuring the viscosity of supernatant after precipitation of PECs. The dried PECs were characterized using FTIR, DSC, zeta potential, water uptake, and SEM studies. Thermal analysis of PECs prepared at all ratios (10?:?90, 20?:?80, 30?:?70, 40?:?60, 50?:?50, 60?:?40, 70?:?30, 80?:?20, and 90?:?10; OKG?:?CH) depicted an endothermic peak at approximately 240°C representing cleavage of electrostatic bond between OKG and CH. The optimized ratio (7?:?3) exhibited a zeta potential of -0.434?mV and displayed a porous structure in SEM analysis. These OKG-CH PECs can be further employed as promising carrier for drug delivery.

| S-EPMC5941798 | biostudies-literature

Infrared spectroscopy of heparin-cation complexes.

Project description:Hydrated and partially hydrated films and aqueous solutions of heparin, heparans and N-desulphated preparations of these polymers were studied by near- and fundamental-region-i.r. spectroscopy in the presence of a range of countercations. The results suggest that ion binding is not explicable solely in terms of simple electrostatic theory, and that specific cation effects, and the hydration pattern of the polymer-cation complex need to be taken into account.

| S-EPMC1147965 | biostudies-other

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data