Search results for "Ionization."

Some Observations on Recent Studies Concerning the Electron Ionization Mass Spectrometry of 4(3H)-Quinazolinones

1996

A Comparative Analysis of the Electrophilicity of Organic Molecules between the Computed IPs and EAs and the HOMO and LUMO energies

2007

[EN] The electrophilicity index, omega, of a series of substituted ethylenes used in some relevant organic reactions has been evaluated from the ionization potential JP) and the electron affinity (EA) computed by vertical ionization at the B3LYP/aug-cc-PVTZ level. The corresponding electrophilicity values are well correlated with those obtained from the HOMO and LUMO energies of the neutral molecules. The good linear correlation found between omega(I,A) and omega(H,L)(LBS), and between omega(H,L)(LBS) and omega(H,L)(SBS) allows to confirm the use of the easily available B3LYP/6-31G(*) HOMO and LUMO energies to obtain reasonable values of the global electrophilicity index of organic molecule…

A semi-empirical extrapolation technique for atomic and molecular properties derived from correlated wavefunctions

1976

Abstract A semi-empirical extrapolation technique is suggested for recovering the correlation defect remaining in atomic and molecular properties calculated from highly correlated wavefunctions. These procedures are applied to PNO-CEPA and PNO-IPPA calculations on F, F + , F − , and HF in order to obtain “exact” estimates of the ionization potential, electron affinity, and dissociation energy.

Cooperatively Enhanced Ion Pair Binding with a Hybrid Receptor

2015

A simple 18-crown-6-based bis-urea receptor R(1) was synthesized in three steps from a commercial starting material. The receptor's behavior toward anions, cations, and ion pairs was studied in solution with (1)H NMR, in solid state with single-crystal X-ray diffraction, and in gas phase with mass spectrometry. In 4:1 CDCl3/dimethyl sulfoxide solution the receptor's binding preference of halide anions is I(-) < Br(-) < Cl(-) following the trend of the hydrogen-bonding acceptor ability of the anions. The receptor shows a remarkable positive cooperativity toward halide anions Cl(-), Br(-), and I(-) when complexed with Na(+), K(+), or Rb(+). The solid-state binding modes of R(1) with alkali an…

Resonance ionization spectroscopy of fermium (Z=100)

2003

Laser spectroscopy has been applied for the first time to measure resonant transition frequencies of fermium (Zs 100). A number of 2.7=10 atoms was electrodeposited on a Ta filament and covered with a 1 mm Ti layer. Fm 10

Theoretical spectroscopic parameters of the alkali monofluorides LiF, NaF and KF

1992

Abstract Multireference configuration interaction and second-order perturbation theory are used to determine accurate spectroscopic parameters for the ground state of the alkali monofluorides from LiF to KF. Systematic saturation of the spdf subspaces of the atomic basis sets for the electron affinity of fluorine and the ionization potential of the metals have been shown to be more efficient than for the approximate dissociation energies in the molecule. the calculated rotational and vibrational constants and transitions for the three systems show excellent agreement with the expeirmental data.

Binding Modes of Nonspherical Anions to N-Alkylammonium Resorcinarenes in the Solid State

2012

A series of hydrogen bond stabilized N-alkylammonium resorcinarene salts with nitrate, triflate, and picrate as the counteranions were synthesized and characterized with 1H NMR and electrospray ionization (ESI) mass spectrometry. Together with electrostatic interactions, the binding of the anions with several hydrogen bond donor sites proceeds through a complex array of intra- and intermolecular hydrogen bonds, evidenced by single crystal X-ray diffraction analysis. These N-alkyl ammonium resorcinarenes bind the larger nonspherical anions into deformed cavitand-like structures and enforce a transformation of the resorcinarene conformation from almost symmetrical to extremely distorted.

Electrospray Ionization Mass Spectrometry Studies on the Mechanism of Hydrosilylation of Terminal Alkynes Using an N-Heterocyclic Carbene Complex of …

2006

A new pyridine-4,5-dichloroimidazol-2-ylidene complex of Ir(I) has been obtained, and its catalytic activity toward hydrosilylation of phenylacetylene and 4-aminophenylacetylene has been studied. T...

Comparison of hard vaporization and soft ionization techniques in the mass spectrometry of some palladium(II) and platinum(II) complexes with C-bonde…

1990

Abstract Electron impact, fast atom bombardment and laser induced vaporization techniques are compared in the mass spectrometric behaviour of some palladium(II) and platinum(II) complexes with C-bonded heterocyclic ligands of the type trans -[MCl(R N )(PPh 3 ) 2 ] [M = Pd, R N = 2-pyridyl, 1 ; 2-pyrazyl, 2; 2-pyrimidyl, 3; M = Pt, R N = 2-pyridyl, 4 ].

Detection of security relevant substances within the cooperative project SAFE XUV

2008

The objective of this project funded by the German BMBF was to show that security relevant substances can be detected in complex matrices at low concentrations using single photon ionization ion trap mass spectrometry (SPI-ITMS). The advantage of such a soft ionization technique is a reduction of unwanted fragment ions in mass spectra allowing identification of signals from complex matrices and enabling MS/MS capability. The MS/MS studies permit low false-positive and false-negative rates. Additionally, the accumulation of the ions in the ion trap decreases the detection limit. To obtain low detection limits the ionization potentials (IPs) of the relevant substances have to be below the IPs…