Theoretical study of the Diels-Alder reactions of zirconium dimer with ethylene and butadiene

Journal Article · Thu Mar 16 00:00:00 EST 1995 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100011a014· OSTI ID:36626

Roszak, S; Balasubramanian, K ^[1]

---

1. Arizona State Univ., Tempe, AZ (United States)

A theoretical study of the symmetry concerted Diels-Alder analogue reactions of Zr{sub 2} with ethylene and 1,3-butadiene is carried out. The optimized structures of the complexes indicate breaking of one of the multiple bonds in Zr{sub 2} and 1,3-butadiene and the formation of a six-membered ring in agreement with symmetry concerted models. Thus the reaction of ethylene with Zr{sub 2} is thermally forbidden, while it is allowed for the butadiene case. This is explained based on the natural orbitals picture. The presented potential energy surfaces are useful for the interpretation of possible reactions in both ground and excited states. 26 refs., 7 figs., 3 tabs.

• Sponsoring Organization: USDOE
• OSTI ID: 36626
• Journal Information: Journal of Physical Chemistry, Vol. 99, Issue 11; Other Information: PBD: 16 Mar 1995
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
36 MATERIALS SCIENCE
ZIRCONIUM
DIELS-ALDER REACTION
ETHYLENE
BUTADIENE
THEORETICAL DATA
NUMERICAL DATA
DIMERS
POTENTIAL ENERGY
EXCITED STATES
GROUND STATES
MOLECULAR ORBITAL METHOD
COMPUTER CALCULATIONS
ZIRCONIUM COMPLEXES
MOLECULAR STRUCTURE
GEOMETRY