NASA Logo, External Link
Facebook icon, External Link to NASA STI page on Facebook Twitter icon, External Link to NASA STI on Twitter YouTube icon, External Link to NASA STI Channel on YouTube RSS icon, External Link to New NASA STI RSS Feed AddThis share icon
 

Record Details

Record 1 of 3718
Theoretical study of transition-metal ions bound to benzene
External Online Source: doi:10.1021/j100187a018
Author and Affiliation:
Bauschlicher, Charles W., Jr.(NASA Ames Research Center, Moffett Field, CA, United States)
Partridge, Harry(NASA Ames Research Center, Moffett Field, CA, United States)
Langhoff, Stephen R.(NASA Ames Research Center, Moffett Field, CA, United States)
Abstract: Theoretical binding energies are reported for all first-row and selected second-row transition metal ions (M+) bound to benzene. The calculations employ basis sets of at least double-zeta plus polarization quality and account for electron correlation using the modified coupled-pair functional method. While the bending is predominantly electrostatic, the binding energies are significantly increased by electron correlation, because the donation from the metal d orbitals to the benzene pi* orbitals is not well described at the self-consistent-field level. The uncertainties in the computed binding energies are estimated to be about 5 kcal/mol. Although the calculated and experimental binding energies generally agree to within their combined uncertainties, it is likely that the true binding energies lie in the lower portion of the experimental range. This is supported by the very good agreement between the theoretical and recent experimental binding energies for AgC6H6(+).
Publication Date: Apr 16, 1992
Document ID:
19930048675
(Acquired Dec 28, 1995)
Accession Number: 93A32672
Subject Category: CHEMISTRY AND MATERIALS (GENERAL)
Document Type: Journal Article
Publication Information: Journal of Physical Chemistry (ISSN 0022-3654); 96; 8; p. 3273-3278.
Publisher Information: United States
Financial Sponsor: NASA; United States
Organization Source: NASA Ames Research Center; Moffett Field, CA, United States
Description: 6p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: Copyright
NASA Terms: BENZENE; METAL IONS; NUCLEAR BINDING ENERGY; ORGANIC CHEMISTRY; TRANSITION METALS; GROUND STATE; ION TEMPERATURE; SPHERICAL HARMONICS
Imprint And Other Notes: Journal of Physical Chemistry vol. 96, no. 8 p. 3273-3278. April 16, 1992
Availability Source: Other Sources
› Back to Top
Find Similar Records
NASA Logo, External Link
NASA Official: Gerald Steeman
Site Curator: STI Program
Last Modified: August 19, 2011
Contact Us