The theoretical/computational
chemistry group
(est. 1996) is engaged in methodological and applied research in the
area
of molecular quantum chemistry. Our main areas of interest are (a) the
development
and validation of accurate theoretical thermochemistry methods
(such as W1
and W2 theory)
on the one hand, and (b) the exploration of reaction mechanisms by
means of ab initio
and density functional methods, with particular reference to homogenous
catalysis
by late transition metal complexes. Subsidiary research interests
include (but are not
limited to) basis set development and theoretical vibrational
spectroscopy beyond the
harmonic approximation.
Contact:
Jan M.L. Martin
Department of Organic Chemistry
Weizmann Institute of Science
76100 Rehovot, Israel
Phone: +972 (8) 934-2533
FAX: +972 (8) 934-4142
GSM: +972 (54) 631-676
Email: comartin@wicc.weizmann.ac.il
|
Contour
plot of the B3LYP/LANL2DZ electron density in
the Cipso-Hipso-Rh
plane. [From: A. Vigalok,
O. Uzan, L. J. W. Shimon, Y. Ben-David, J. M. L. Martin, and D.
Milstein,
"Formation of eta-2 C-H agostic rhodium arene complexes and their
relevance
to electrophilic bond activation"
J. Am. Chem. Soc.120,
12539-12544 (1998).] |
![[Figure 3]](fig3zoom.gif)