Theoretical study of the bonding of the first-row transition-metal positive ions to ethylene

Journal Article · Thu Mar 05 04:00:00 EST 1992 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100184a020· OSTI ID:255255

Sodupe, M; Bauschlicher, Jr, C W; Langhoff, S R; Partridge, H ^[1]

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1. NASA Ames Research Center, Moffett Field, CA (United States)

Ab initio calculations have been performed to study the bonding of the first-row transition-metal ions with ethylene. While Sc{sup +} and Ti{sup +} insert into the {pi} bond of ethylene to form a three-membered ring, the ions V{sup +} through Cu{sup +} form an electrostatic complex with ethylene. The binding energies are compared with those from experiment and with those of comparable calculations performed previously for the metal-acetylene ion systems. 38 refs., 3 tabs.

• Sponsoring Organization: USDOE
• OSTI ID: 255255
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 5 Vol. 96; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
CATIONS
CHEMICAL BONDS
ELECTRONIC STRUCTURE
ETHYLENE
MATHEMATICAL MODELS
TRANSITION ELEMENTS