Journal ArticleDOI
Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane
TLDR
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.About:
This article is published in Tetrahedron.The article was published on 1968-01-01. It has received 3778 citations till now. The article focuses on the topics: Bicyclobutane & CNDO/2.read more
Citations
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Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
Journal ArticleDOI
Charge, bond order and valence in the AB initio SCF theory
TL;DR: In this paper, an operator of atomic charge is introduced, the expectation values of which are Mulliken's gross atomic populations on the individual atoms, and suitable definitions of the bond order (multiplicity) index and of the valence number of an atom in a molecule are also proposed for the SCF LCAO MO method.
Journal ArticleDOI
A Combined Charge and Energy Decomposition Scheme for Bond Analysis
TL;DR: The ETS-NOCV scheme offers a compact, qualitative, and quantitative picture of the chemical bond formation within one common theoretical framework and can be widely used for the description of different types of chemical bonds.
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NBO 6.0: natural bond orbital analysis program.
TL;DR: The NBO 6.0 as mentioned in this paper is a new version of the NBO that provides novel "link-free" interactivity with host electronic structure systems, improved search algorithms and labeling conventions, and new analysis options that significantly extend the range of chemical applications.
References
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Journal ArticleDOI
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
TL;DR: In this paper, an analysis in quantitative form is given in terms of breakdowns of the electronic population into partial and total ''gross atomic populations'' and ''overlap populations'' for molecules.
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An Extended Hückel Theory. I. Hydrocarbons
TL;DR: The Huckel theory, with an extended basis set consisting of 2s and 2p carbon and 1s hydrogen orbitals, with inclusion of overlap and all interactions, yields a good qualitative solution of most hydrocarbon conformational problems.
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Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
TL;DR: In this paper, a general approximate formula for covalent resonance energies is obtained in terms of partial overlap populations and Ī's, including one or two empirical coefficients, which indicates that forced hybridization due to inner shells should make important negative contributions to bond energies.
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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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The Spectra and Electronic Structure of the Tetrahedral Ions MnO4−, CrO4−−, and ClO4−
Max Wolfsberg,Lindsay Helmholz +1 more
TL;DR: In this paper, a semi-empirical approach was used to calculate the energy of the ground state and the first few excited states of permanganate, chromate, and perchlorate ions.