Triplet Electronic Ground State Research Articles

When might silylenes behave more like carbenes? : Sihli, a triplet silylene

Qualitative arguments and preliminary theoretical studies by Harrison suggest that lithiosilylene (SiHLi) may have a triplet electronic ground state. This possibility has been confirmed in the present detailed ab initio quantum mechanical study. Using double-zeta and double-zeta plus polarization basis sets, the different low-lying electronic states of SiHLi have been investigated using self-consistent-field and configuration interaction methods. The triplet ground state potential surface is very flat, with two nearly degenerate minima at θ (HSiLi) values of 137° and 48°, respectively. The lowest singlet state lies ~ 7 kcal higher in energy and is predicted to have an equilibrium bond angle of ~93°, much like the parent silylene SiH 2. Vibrational frequencies are predicted for all stationary points.

A further study of the near-thermoneutral reactions O 2H + + H 2 ⇌ H 3+ + O 2

The forward and reverse rate coefficients for the reactions (1) O 2H + + H2 ⇌ H 3 + + O 2 and (2) O 2D + + D 2 ⇌ D 3 + + O 2 have been determined in a SIFT at 80 and 300 K, from which values of the enthalpy and entropy changes in the reactions have been obtained. The data indicate that the proton affinity of H 2 is greater than that of O 2 by 0.33 ± 0.04 kcal mole −1; similary, the deuteron affinity of D 2 is 0.35 ± 0.04 kcal mole −1 greater than that of O 2. The measurements of entropy changes confirm that O 2H + has a triplet electronic ground state.

The dimers of carbon monoxide and carbon monosulfide. Chemically bound triplet electronic ground states

The dimers of carbon monoxide and carbon monosulfide. Chemically bound triplet electronic ground states

Triplet electronic ground state of trimethylenemethane

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTriplet electronic ground state of trimethylenemethaneDavid R. Yarkony and Henry F. Schaefer IIICite this: J. Am. Chem. Soc. 1974, 96, 12, 3754–3758Publication Date (Print):June 1, 1974Publication History Published online1 May 2002Published inissue 1 June 1974https://doi.org/10.1021/ja00819a007RIGHTS & PERMISSIONSArticle Views125Altmetric-Citations74LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (626 KB) Get e-Alerts Get e-Alerts