Journal ArticleDOI
Success of the PCILO method and failure of the CNDO/2 method for predicting conformations in some conjugated systems
David Perahia,Alberte Pullman +1 more
TLDR
The PCILO method accounts correctly for the preferred conformation of glyoxal, butadiene, benzaldehyde, benzoic acid, biphenyl and 2,2′-difluorobiphenyl as discussed by the authors.About:
This article is published in Chemical Physics Letters.The article was published on 1973-01-01. It has received 79 citations till now. The article focuses on the topics: CNDO/2 & Glyoxal.read more
Citations
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Torsional potential of biphenyl : ab initio calculations with the dunning correlation consisted basis sets
TL;DR: In this article, the internal rotational barrier heights of biphenyl were calculated with the Dunning correlation consisted basis sets (up to cc-pVQZ, 960 basis functions) and the electron correlation correction by the second order Mo/ller-Plesset method (MP2).
Journal ArticleDOI
Torsional barrier, ionization potential, and electron affinity of biphenyl—A theoretical study
TL;DR: In this paper, the structure and torsional barriers at 0° and 90° for biphenyl were studied by both ab initio and density functional methods by using various levels of theory with different basis sets.
Journal ArticleDOI
Refined ab initio 6‐31G split‐valence basis set optimization of the molecular structures of biphenyl in twisted, planar, and perpendicular conformations
TL;DR: In this paper, the authors improved full ab initio optimizations of the molecular structure of biphenyl in twisted minimum energy, coplanar, and perpendicular conformations by use of Poles's GAUSSIAN 82 program.
Journal ArticleDOI
A new indo-type procedure for conjugated non-rigid molecules. I. Ground-state conformations and barriers to internal rotation
TL;DR: In this article, a semi-empirical all-valence-electron (SVEE) method is proposed for describing both ground and excited-state properties of large conjugated molecules.
Journal ArticleDOI
General trends in the molecular physics of azabiphenyls
TL;DR: In this article, the results obtained have been analyzed in terms of conjugative and steric interactions by means of fragment analysis and simple thumb-rules have been suggested, which may prove useful for a better understanding of polyphenyl-like molecules.
References
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Journal ArticleDOI
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.
Journal ArticleDOI
Average structures of butadiene, acrolein, and glyoxal determined by gas electron diffraction and spectroscopy
TL;DR: In this paper, the electron diffraction intensities obtained in the present study and the rotational constants for several isotopic species reported in the literature have been analyzed by a least-squares method which combines them as joint observables.
Journal ArticleDOI
Localized bond orbitals and the correlation problem: I. The perturbation calculation of the ground state energy
Journal ArticleDOI
Localized bond orbitals and the correlation problem
TL;DR: In this article, a method for computing electronic molecular energy up to the third-order in perturbation theory using fully localized bond orbitals with zero differential overlap between them is presented.
Related Papers (5)
Localized bond orbitals and the correlation problem
Localized bond orbitals and the correlation problem: I. The perturbation calculation of the ground state energy
Approximate Self‐Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems
J. A. Pople,G. A. Segal +1 more