Different substituted phenyl carbenes / silylenes/ germylenes: a survey of stability
Authors
Abstract:
The effects of halogens; fluorine, chlorine and bromine, on the stability and multiplicity of phenylcarbenes / silylenes/ germylenes structures are compared and contrasted at B3LYP/6-311++G**//B3LYP/6-31+G* level. The singlet-triplet energy gaps, ΔES-T , values for all the above speciesincrease through fluorinated up, ΔES-Ts and ΔEHOMO–LUMOs support the stability of the singlet statesinspite of their corresponding triplet states. The investigations reveal that F, Cl and Br stabilizesinglet states more than their corresponding triplet states. The reactivity of the species is discussed interms of nucleophilicity and electrophilicity. This detailed study offers new insights into thechemistry of these classes of carbenes / silylenes/ germylenes.
similar resources
different substituted phenyl carbenes / silylenes/ germylenes: a survey of stability
the effects of halogens; fluorine, chlorine and bromine, on the stability and multiplicity of phenylcarbenes / silylenes/ germylenes structures are compared and contrasted at b3lyp/6-311++g**//b3lyp/6-31+g* level. the singlet-triplet energy gaps, δes-t , values for all the above speciesincrease through fluorinated up, δes-ts and δehomo–lumos support the stability of the singlet statesinspite of...
full textA density functional theory study on the stability and ligand properties of the different substituted phenyl carbenes
In regard to the worldwide interest in synthesis and application of stable carbenes, DFT calculations (B3LYP/6-311++G**//B3LYP/6-31+G* levels) are employed to reach at a series of phenyl carbenes. The singlet-triplet energy separations (ΔES-T), HOMO–LUMO energy gaps (ΔEHOMO-LUMO), as well as philicity indices (N and ω) and basicity of these carbenes are compared and contrasted with the synthesi...
full textStabilization of Si(0) and Ge(0) compounds by different silylenes and germylenes: a density functional and molecular electrostatic study.
Recently, the chemistry of element (0) compounds has attracted the attention of both experimental and theoretical chemists. In this article, some new Si(0) and Ge(0) compounds stabilized by different silylene and germylene ligands are studied theoretically by applying quantum chemical calculations and topography mapping of molecular electrostatic potential (MESP). These compounds are found to h...
full textElectronic Structure and Reactivity of Metal Carbenes
Metal carbenes have for a long time been classified as Fischer or Schrock carbenes depending on the oxidation state of the metal. Since the introduction of N-heterocyclic carbene complexes this classification needs to be extended because of the very different electronic character of these ligands. The electronic structure of these different kinds of carbene complexes is analysed and compared to...
full textSinglet-triplet energy gaps in fluorine-substituted methylenes and silylenes
We report singlet and triplet state splittings (I:J.EsT) for fluorine-substituted methylenes and silylenes using dissociation-consistent configuration interaction (CI) (based on generalized valence bond wave functions). These relatively simple CI calculations emphasize correlation consistency between the singlet and triplet states. Values of I:J.Esr for CH2, CF2, SiH2, and SiF2 are in excellent...
full textMy Resources
Journal title
volume 9 issue 4
pages 281- 287
publication date 2013-01-01
By following a journal you will be notified via email when a new issue of this journal is published.
Keywords
Hosted on Doprax cloud platform doprax.com
copyright © 2015-2023