Journal ArticleDOI
Ab initio molecular orbital studies on the structure of the nitrenium ion and its implication
Shuit-Tong Lee,Keiji Morokuma +1 more
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This article is published in Journal of the American Chemical Society.The article was published on 1971-12-01. It has received 28 citations till now. The article focuses on the topics: Nitrenium ion & Ab initio.read more
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Examination of the origin, variation, and proper use of expressions for the estimation of association constants by capillary electrophoresis
TL;DR: The relationship between the various expressions that can be used to calculate binding constants with CE is shown and the advantages, limitations and proper use of the various approaches are discussed.
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Ab initio MRD-CI potential surfaces for the low-lying states of the NH+2 molecular ion
TL;DR: In this paper, a series of ab initio SCF and MRD-CI calculations are presented for the lowest fourteen states of the NH+2 ion, where angular and NH symmetric stretch potential curves are obtained and distortions involving asymmetric conformations are also considered.
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Promising heterocyclic anchoring groups with superior adsorption stability and improved IPCE for high-efficiency noncarboxyl dye sensitized solar cells: A theoretical study
TL;DR: In this article, a simplified Tamm-Dancoff density functional theory approach (sTDA-DFT) was used to calculate the excitation energy and oscillator strength of the sensitizers after adsorption.
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Ab initio study of the solvent effects on the singlet-triplet gap of nitrenium ions and carbenes
Carlos Gonzalez,Carlos Gonzalez,Albeiro A. Restrepo-Cossio,Manuel Marquez,Kenneth B. Wiberg,Michael De Rosa +5 more
TL;DR: In this paper, it was shown that π-donor−π-acceptor dependence of the singlet−triplet gap is more significant in the case of the nitrenium ions, due to the presence of a positive charge.
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The Photochemistry of Various Para-Substituted Tetrafluorophenyl Azides in Acidic Media and the Formation of Nitrenium Ions
TL;DR: In this paper, it was shown that polyfluorinated nitrenium ions likely have singlet ground states, consistent with recent calculations of the parent structure, which is based on analogy to other ion spectra and studies reported recently by Falvey and McClelland and Novak (J. Am. Chem. Soc. 1994, 116, 4513).