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A search for an inexpensive calculational method for the reliable prediction of the first adiabatic and vertical ionization potentials of carbenes. Photoelectron spectra of two stable carbenes

Title:

A search for an inexpensive calculational method for the reliable prediction of the first adiabatic and vertical ionization potentials of carbenes. Photoelectron spectra of two stable carbenes

Muchall, Heidi M. and Werstiuk, Nick H and Choudhury, B. (1998) A search for an inexpensive calculational method for the reliable prediction of the first adiabatic and vertical ionization potentials of carbenes. Photoelectron spectra of two stable carbenes. Canadian Journal of Chemistry, 76 (2). pp. 221-227. ISSN 0008-4042

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Official URL: http://dx.doi.org/10.1139/cjc-76-2-221

Abstract

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(*).

Divisions:Concordia University > Faculty of Arts and Science > Chemistry and Biochemistry
Item Type:Article
Refereed:Yes
Authors:Muchall, Heidi M. and Werstiuk, Nick H and Choudhury, B.
Journal or Publication:Canadian Journal of Chemistry
Date:February 1998
Funders:
  • Natural Sciences and Engineering Research Council of Canada
Keywords:carbenes, electronic structure, first ionization potential, photoelectron spectroscopy, quantum chemical calculations
ID Code:6771
Deposited By:DANIELLE DENNIE
Deposited On:13 Jul 2010 11:04
Last Modified:08 Dec 2010 18:08
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