Journal ArticleDOI
Analyse conformationnelle theorique en serie cyclopropanique le methylcyclopropane, la cyclopropylamine et la cyclopropylphosphine
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In this paper, the conformational analysis of methylcyclopropane, cyclopropylamine and cyclopropylphosphine is investigated within the framework of the CNDO/2 and INDO approximations.About:
This article is published in Tetrahedron.The article was published on 1972-01-01. It has received 15 citations till now. The article focuses on the topics: Methylcyclopropane & CNDO/2.read more
Citations
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Failure of the CNDO/2 method for predicting the conformations in some systems with "localized" bonds
TL;DR: In this paper, the authors show that the CNDO/2 method fails to represent adequately the conformational properties of the molecules H m A-BH n and their substituted derivatives, when both atoms A and B bear one or two lone pairs.
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Differences between amine- and phosphine-boranes: synthesis, photoelectron spectroscopy, and quantum chemical study of the cyclopropylic derivatives.
TL;DR: The photoelectron spectra indicate essential differences between the amines and phosphines toward borane complexation, while the dative bond is more stable in the studied amine-boranes than in phosphines, and the sigma(B-H) orbitals are morestable in the latter compounds.
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On the conformational analysis of (CH3)3M (M = N, P, CH, SiH) molecules: CNDO/2 calculations versus experimental data. LEM or calder conformation?
M. Corosine,François Crasnier,Marie-Christine Labarre,Jean-François Labarre,Claude Leibovici +4 more
TL;DR: In this article, the theoretical energy minimum for the (60, 60, 60) -so-called LEM -conformation in which each methyl group is staggered with respect to the two opposite (MC) bonds is derived.
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Conformational preferences and basicities of monofluorinated cyclopropyl amines in comparison to cyclopropylamine and 2-fluoroethylamine.
TL;DR: It is shown that the conformational preferences and basicity of the investigated molecules are due to stereoelectronic effects from hyperconjugative interactions which lead to different local charge distributions and different hybridization of the nitrogen lone-pair.
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Analyse conformationnelle theorique des complexes acide-base de lewis: III. Une approche semi-empirique (méthode CNDO/2) des geométries et de l'analyse conformationnelle du borazane et de ses dérives perfluoré
TL;DR: In this article, the optimized geometries and theoretical data from conformational analysis cf borazane and its perfluoro derivatives are investigated within the framework of the CNDO/2 approximation.
References
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Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane
TL;DR: In this article, the CNDO method has been applied to the cyclopropylcarbinyl and cyclobutyl cations, and has given results which are in very good accord with experimental data.
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Approximate Self‐Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems
J. A. Pople,G. A. Segal +1 more
TL;DR: In this paper, the authors modified the self-consistent molecular orbital theory with complete neglect of differential overlap (CNDO) presented in earlier papers and applied it to symmetrical triatomic (AB2) and tetratomic (AB3) molecules.
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Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap
TL;DR: The Intermediate Neglect of Differential Overlap (INDO) method proposed in this article is an improvement over the CNDO method, in that atomic term-level splittings and unpaired spin distributions are better accommodated.
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Ellipsometric Study of Oxygen‐Containing Films on Platinum Anodes
TL;DR: In this article, the authors applied ellipsometry to study the oxidation of platinum in sulfuric acid solution and showed that oxide film formation commences when the potential is anodic to 0.95 V.