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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Multiple relaxation pathways in photoexcited dimethylaminonitro- and dimethylaminocyano-stilbenes
TL;DR: In this paper, the photophysical behavior of para-nitro, para-cyano, and meta-nibro-4′-dimethylaminostilbenes is compared and explained.
Journal ArticleDOI
Electronic states and transitions in C60 and C70 fullerenes
Giorgio Orlandi,Fabrizia Negri +1 more
TL;DR: It is concluded that while C60 is important in aiding understanding of the main features in electronic spectroscopy of fullerenes, its spectra are deeply Influenced by its high symmetry and are very peculiar.
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Considerations on the dipole moment of molecules forming the twisted intramolecular charge transfer state
TL;DR: In this paper, the ground and excited-state dipole moments extracted from electro-optical emission and solvatochromic measurements of dual-fluorescing dimethylaminobenzonitrile (DMABN) derivatives are compared.
Journal ArticleDOI
The electronic spectrum of pyrrole
TL;DR: In this paper, the electronic spectrum of pyrrole has been investigated by performing calculations using a hierarchy of coupled-cluster models consisting of CCS, CC2, CCSD, and CC3.
Journal ArticleDOI
Electronic Excitations in Aggregates of Bacteriochlorophylls
TL;DR: In this article, the structure of a tightly coupled circular hexadecamer and a loosely coupled octamer of BChls has been investigated by means of INDO/S-CI calculations, and the results provide a detailed description of the properties of electronic states in the BChl aggregates (energies, dipole and transition dipole moments) that are relevant for the biological function.
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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