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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The photoelectron spectra of the oxalyl halides (COX)2, [X = F, Cl and Br]
TL;DR: In this article, the authors examined the HeI photoelectron spectra of the oxalyl halides (COX) 2, (X = F, Cl, and Br).
Journal ArticleDOI
Photoelectron spectroscopy of some thiocyanates, isocyanates and isothiocyanates
B.J.M. Neijzen,C.A. de Lange +1 more
TL;DR: In this paper, the spectral interpretation of CH 3 SCN is based on semi-empirical CNDO/S calculations, sum-rule considerations, and intensity differences between He(I) and HE(II) spectra.
Journal ArticleDOI
CNDO Calculations on the Electronic Spectra of Several Saturated Compounds
TL;DR: In this paper, CNDO calculations of the excited states were performed on the first three members of paraffinic hydrocarbons (methane, ethane, and propane).
Journal ArticleDOI
The electronic structure of α,ω-diphenyltetradecaheptaene, a model molecule for polyacetylene, as studied by photoelectron spectroscopy
Michael Lögdlund,Per Dannetun,B. Sjögren,Magnus Boman,C. Fredriksson,Sven Stafström,William R. Salaneck +6 more
TL;DR: In this paper, the electronic structure of a diphenyl polyene, α,ω-diphenyltetradecaheptaene, or DP7, is studied using X-ray and Ultraviolet Photoelectron Spectroscopy, XPS, and UPS.
Journal ArticleDOI
XANES and UPS studies of the UV photopolymerization of a diacetylene long chain compound in oriented evaporated films
Kazuhiko Seki,Ikuo Morisada,Kunishige Edamatsu,Hiroshi Tanaka,Hiroshi Yanagi,Toshihiko Yokoyama,Toshiaki Ohta +6 more
TL;DR: In this paper, the change of electronic structure at UV photopolymerization was studied by XANES and UPS for evaporated films of a long-chain diacetylene compound tricosa-10,12-diynoic acid.
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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