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
Citations
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Assignment of molecular species by experimental and theoretical data bases in supersonic jet spectrometry
TL;DR: Imasaka, T, Sakaki, K and Ishibashi as mentioned in this paper applied a chemometric approach to the assignment of chemical species in supersonic jet spectrometry, which is based on the use of a data base constructed either experimentally or theoretically.
Journal ArticleDOI
Photoamidation of olefins—I
J. Ollivier,C. Leibovici +1 more
TL;DR: In this paper, the modified CNDO-CI method is applied for an analysis of electronic properties of formamide in its ground and excited states, and results obtained from the total wave function are in complete agreement with available data.
Journal ArticleDOI
Theoretical calculation of the singlet—singlet electronic transition and photochemical reactivity in carbonyl fluoride, trifluoroacetyl fluoride and perfluoromethyl perfluoroacetate
TL;DR: In this paper, the CNDO/S-CI method was used to evaluate the two-center Coulomb repulsion integrals and the core Hamiltonian matrix elements for singlet-singlet electronic transitions.
Journal ArticleDOI
Structure and equilibria of purine in ethanol. An UV study
TL;DR: In this article, the existence of annular automata in purine in ethanol, and the presence of associated species of one only of its tautomers, has been shown.
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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