Journal ArticleDOI
Use of the CNDO Method in Spectroscopy. II. Five‐Membered Rings
Janet E. Del Bene,H. H. Jaffé +1 more
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TLDR
In this paper, the modified CNDO method was used to calculate the electronic spectra of cyclopentadiene, the Cyclopentadienide ion, pyrrole, furan, pyrazole, imidazole, 2-pyrrolecarboxaldehyde, and furfural.Abstract:
The modified CNDO method previously reported has been used to calculate the electronic spectra of cyclopentadiene, the cyclopentadienide ion, pyrrole, furan, pyrazole, imidazole, 2‐pyrrolecarboxaldehyde, and furfural. In general, the results obtained agree quite well with experimental data. Because the CNDO method treats explicitly all σ and π valence electrons of a molecule, the results of the calculations are used to discuss some of the σ–π interactions which previously could not be treated. The calculations are successful in reflecting changes in the electronic spectra of compounds as a result of extending conjugation or addition of a substituent.read more
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Structure moléculaire des dérivés nitrés aromatiques. I. Etats électroniques singulets du mono et du 1,3,5‐trinitrobenzène
TL;DR: In this paper, the trace des courbes correspondantes is obtenu ponctuellement a partir du niveau fondamental calcule en S.T.O/S avec I.C.D.B.
Journal ArticleDOI
An Extended Fano-DeVoe Polarizability Theory Similar to the Bayley-Nielsen-Schellman Secular Matrix Method : CD Calculations of Polypeptides Having α-Helix, β-Sheet, and β-Turn Structures
TL;DR: In this paper, the authors extended the previous Bayley-Nielsen-Schellman type polarizability theory to involve a new diagonal type of CAE interaction energy, which corresponds to the term pointed out by Misra in his review article.
Journal ArticleDOI
Parameters for semi-empirical molecular calculations with complete neglect of differential overlap
V. B. Volkov,D. A. Zhogolev +1 more
Journal ArticleDOI
Structural increments in UV spectra of conjugated carbonyl compounds: Part II. CNDO/S-CI calculations of electronic spectra of enamino aldehydes, enamino ketones and enamino amides
TL;DR: In this article, a semi-empirical molecular orbital CNDO/S-CI spectral parameterization is used in order to evaluate structural increments in UV spectra of a series of β-amino-α, β-un-saturated carbonyl compounds.
References
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Journal ArticleDOI
Use of the CNDO Method in Spectroscopy. I. Benzene, Pyridine, and the Diazines
Janet E. Del Bene,H. H. Jaffé +1 more
TL;DR: In this article, the CNDO method was modified by substitution of semi-empirical Coulomb integrals similar to those used in the Pariser-Parr-Pople method, and by introducing a new empirical parameter κ to differentiate resonance integrals between σ orbitals from those between π orbitals.
Journal ArticleDOI
Theory and Applications of Ultraviolet Spectroscopy
Book
Basic principles of organic chemistry
TL;DR: In this article, the basic principles of organic chemistry are discussed and discussed in the context of basic principles in organic chemistry, including basic principles for organic chemistry and its application in the field of biology.
Journal ArticleDOI
Ground States of Conjugated Molecules. VII. Compounds Containing Nitrogen and Oxygen
TL;DR: The semi-empirical SCF-LCAO-MO procedures described in previous papers have now been extended to compounds containing heteroatoms, in particular nitrogen and oxygen as mentioned in this paper.
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