Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/6349
Title: Why does the tetrakis(trimethylphosphine)iridium(III) hydridochloride cation adopt the sterically and electronically unfavorable cis geometry?
Authors: Blum, O.
Carmielli, R.
MARTIN, Jan
Milstein, D.
Issue Date: 2000
Publisher: AMER CHEMICAL SOC
Source: Organometallics, 19(22). p. 4608-4612
Abstract: Although the tetrakis(trimethylphosphine)iridium(III) hydridochloride cation, [HIrCl(PMe3)(4)](+), and similar complexes would intuitively be expected to adopt a trans geometry on electronic and sterical grounds, experimentally the cis geometry is found to prevail. Quantum chemical calculations suggest that the trans and cis structures are nearly isoenergetic, such that the cis:trans equilibrium is dominated by the higher entropy of the lower symmetry cis structure.
Keywords: EFFECTIVE CORE POTENTIALS; RAY CRYSTAL-STRUCTURES; LIGAND EFFECTS QALE; MOLECULAR CALCULATIONS; QUANTITATIVE-ANALYSIS; BASIS-SETS; POLARIZATION FUNCTIONS; OXIDATIVE ADDITION; CARBON-DIOXIDE; EXACT EXCHANGE
Document URI: http://hdl.handle.net/1942/6349
DOI: 10.1021/om0004848
ISI #: 000090124700028
Category: A1
Type: Journal Contribution
Appears in Collections:Research publications

Show full item record

SCOPUSTM   
Citations

10
checked on Sep 5, 2020

WEB OF SCIENCETM
Citations

7
checked on May 13, 2022

Page view(s)

60
checked on May 19, 2022

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.