scholarly journals Adiabatic ionization potential of acetic acid and torsional dynamics of its cation

2009 ◽  
Vol 130 (21) ◽  
pp. 211101 ◽  
Author(s):  
Philipp Zielke ◽  
Piotr W. Forysinski ◽  
David Luckhaus ◽  
Ruth Signorell
Keyword(s):  
Acetic Acid ◽  
Ionization Potential ◽  
Adiabatic Ionization Potential

The first adiabatic ionization potential of Ar2

1997 ◽  
Vol 107 (24) ◽  
pp. 10819-10822 ◽  
Author(s):  
R. Signorell ◽  
A. Wüest ◽  
F. Merkt
Keyword(s):  
Ionization Potential ◽  
Adiabatic Ionization Potential

scholarly journals New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations

2012 ◽  
Vol 136 (6) ◽  
pp. 064303 ◽  
Author(s):  
Maximiliano Rossa ◽  
Iván Cabanillas-Vidosa ◽  
Gustavo A. Pino ◽  
Juan C. Ferrero
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ionization Potential ◽  
Molecular Beam ◽  
Adiabatic Ionization Potential ◽  
Laser Photoionization

A stable, highly oxidizing radical cation

2020 ◽  
Vol 44 (42) ◽  
pp. 18138-18148
Author(s):  
N. Harsha Attanayake ◽  
Aman Preet Kaur ◽  
T. Malsha Suduwella ◽  
Corrine F. Elliott ◽  
Sean R. Parkin ◽  
...  
Keyword(s):  
Ionization Potential ◽  
Radical Cation ◽  
Oxidation Potential ◽  
Adiabatic Ionization Potential ◽  
Half Wave

Changes in adiabatic ionization potential and half wave oxidation potential with ortho and para substitution on an N-alkylated phenothiazine.

Adiabatic ionization potential of Al2 and vibrational spectrum of the X 2Σ+g state of Al+2

1990 ◽  
Vol 93 (1) ◽  
pp. 854-855 ◽  
Author(s):  
Joel E. Harrington ◽  
James C. Weisshaar
Keyword(s):  
Vibrational Spectrum ◽  
Ionization Potential ◽  
Adiabatic Ionization Potential

Article

1998 ◽  
Vol 76 (2) ◽  
pp. 221-227
Author(s):  
Heidi M Muchall ◽  
Nick H Werstiuk ◽  
Biswajit Choudhury
Keyword(s):  
Ionization Potential ◽  
Photoelectron Spectroscopy ◽  
Quantum Chemical ◽  
Lone Pair ◽  
Basis Sets ◽  
Eigenvalues And Eigenvectors ◽  
Adiabatic Ionization Potential ◽  
Experimental Values ◽  
Ab Initio Hf ◽  
First Ionization Potential

Photoelectron (PE) spectra of two stable carbenes 7 and 8 have been recorded and the spectra have been interpreted with the aid of eigenvalues and eigenvectors taken from Becke3LYP calculations. For the carbene series 6-8, the lone pair on the carbene carbon atom is the HOMO. The first adiabatic ionization potential (IP) of eight electronically quite different carbenes has been calculated using semiempirical PM3 and ab initio HF, Becke3LYP, and Becke3PW91 methods (3-21G(*) and 6-31+G* basis sets) as well as the CBS-4 model. For the first vertical IP, the HAM/3, Becke3LYP, and Becke3PW91 methods have been employed. CBS-4 and DFT calculations show excellent agreement with experimental values. Considering both accuracy and speed, the method of choice for the prediction of first ionization potentials of carbenes seems to be Becke3LYP/6-31+G*//Becke3LYP/3-21G(*).Key words: carbenes, electronic structure, first ionization potential, photoelectron spectroscopy, quantum chemical calculations.

Adiabatic Ionization Potential

2016 ◽  
Author(s):  
Vladimir I. Minkin
Keyword(s):  
Ionization Potential ◽  
Adiabatic Ionization Potential

Products from photochemical reactions and electrochemical oxidation of methylenecyclopropane

1997 ◽  
Vol 75 (12) ◽  
pp. 1795-1809 ◽  
Author(s):  
H.J.P. de Lijser ◽  
T. Stanley Cameron ◽  
Donald R. Arnold
Keyword(s):  
Electron Transfer ◽  
Ionization Potential ◽  
Radical Cation ◽  
Photoinduced Electron Transfer ◽  
Nucleophilic Addition ◽  
Major Product ◽  
Oxidation Potential ◽  
Photochemical Reactions ◽  
Tert Butyl ◽  
Adiabatic Ionization Potential

The reactivity of methylenecyclopropane (MCP, 1) and its radical cation (1+•) have been studied in the presence and absence of a nucleophile (methanol). Photochemical reactions of 1 in the presence of an electron-acceptor (1,4-dicyanobenzene, 6) and a codonor (biphenyl, 7) in acetonitrile (with and without methanol present) or chloroform lead to cycloadditions (ortho, meta, and para; products 12–17) rather than products from photoinduced electron transfer (PET). Based on the measured (cyclic voltammetry, CV) oxidation potential, using the Weller equation, electron transfer (ET) was predicted to occur. It was shown that the measured oxidation potential of 1 represents the adiabatic ionization potential. For PET processes the value for the vertical ionization potential must be used. Electrochemical (EC) generation of 1+• without a nucleophile present results in the formation of one major product: tert-butyl acetamide (25). A series of rearrangements leading to the tert-butyl cation is proposed. Addition of a nucleophile (methanol) to the mixture leads to the formation of 3-methoxy-2-(methoxymethyl)-1-propene (26). This product may arise from trapping of the initially formed ring-opened (trimethylenemethane) radical cation (1a+•), which undergoes a second oxidation and nucleophilic addition (ECE). Keywords: methylenecyclopropane, radical cation, photochemistry, electrochemistry, photocycloaddition.

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