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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Theoretical analysis of vibronic structure of absorption spectrum of fulvene
Fabrizia Negri,Marek Z. Zgierski +1 more
TL;DR: In this paper, the lowest two valence excited states of fulvene were studied and the Franck-Condon structure of the S0→S1, S2 transitions was obtained with the help of calculated geometries and vibrational force fields of the electronic states involved.
Journal ArticleDOI
Configuration mixing involving σ and π orbitals
TL;DR: In this article, the effect of doubly excited configurations in a σ- plus π-configuration interaction treatment was studied within the CNDO/2 framework, and the problem of the choice of the type (σ or π) of configurations taken into account was examined.
Journal ArticleDOI
Near UV spectra of furan and its derivatives
TL;DR: In this paper, the authors investigated the near UV region of the solution spectra of eight furan derivatives and found that the Rydberg transition originates from the uppermost π orbitals and terminates at 3s, 3p and 3p′ rydberg orbitals.
Journal ArticleDOI
IR and UV matrix photochemistry and solvent effects: the isomerization of diazocyclohexadienones (ortho quinone diazides) — detection of molecules with the 1,2,3-benzoxadjazole structure. A UV/Vis and IR absorption and UV photoelectron spectroscopic investigation
TL;DR: In this paper, the 1,2,3-benzoxadiazole structure is derived from the agreement of observed and calculated vertical ionization energies, characteristic IR and UV/Vis absorption bands as well as selective IR andUV photochemical transformations.
Journal ArticleDOI
Structure, stability and spectroscopic properties of isomers of C48B6N6 heterofullerene with isolated and sequential BN substitutional patterns
TL;DR: In this paper, the results of quantum-chemical calculations on several isomers of the boron and nitrogen doped fullerene derivative C 48 B 6 N 6 were reported.
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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