Density Functional Theory Investigation of Decamethyldizincocene
- 6 August 2005
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 109 (34) , 7757-7763
- https://doi.org/10.1021/jp051065x
Abstract
A density functional investigation into the structure and vibrational properties of the recently synthesized, novel, Zn(I)-containing species decamethyldizincocene has been performed. Our analysis is in agreement with the general structural properties of the experimental results. We have corroborated the experimental geometry as a true minimum on the global molecular energy surface, confirmed the experimental hypothesis that the Zn atoms are in a Zn(I) state, and provided a detailed analysis of the experimentally undefined Zn-dominant IR and Raman spectral bands of this unusual Zn(I) species.Keywords
This publication has 8 references indexed in Scilit:
- The Dichotomy of Dimetallocenes: Coaxial versus Perpendicular Dimetal Units in Sandwich CompoundsJournal of the American Chemical Society, 2005
- Decamethyldizincocene, a Stable Compound of Zn(I) with a Zn-Zn BondScience, 2004
- The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical propertiesProceedings of the National Academy of Sciences, 2004
- A theoretical study of hydrogen bonding, proton transfer and kinetic isotope effects in the dimers of 2-tetrahydropyranol and in the 2-tetrahydropyranol–H2O adductsElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b104613f/Physical Chemistry Chemical Physics, 2001
- Electronic structure and spectra of ruthenium diimine complexes by density functional theory and INDO/S. Comparison of the two methodsJournal of Organometallic Chemistry, 2001
- Computational ChemistryPublished by Wiley ,2001
- A modification of the Gaussian-2 approach using density functional theoryThe Journal of Chemical Physics, 1995
- Decomposition of normal-coordinate vibrational frequenciesThe Journal of Physical Chemistry, 1989