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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Ab initio SCF CI calculations on the ground and π–π* excited states of the pyrrole molecule and its positive ion
Kiyoshi Tanaka,Tsutomu Nomura,Takeshi Noro,Hiroshi Tatewaki,Toshikazu Takada,Hiroshi Kashiwagi,Fukashi Sasaki,Kimio Ohno +7 more
TL;DR: In this paper, the SCF π −π* excited states of pyrrole and its positive ion were investigated on the ground and lower π−π * excited states, and the calculated excitation energies for these four states are 6.0, 6.5, 7.1, and 7.3 eV.
Journal ArticleDOI
Recognition of chiral catechols using oxo-titanium phthalocyanine.
TL;DR: It is demonstrated that the TiOPc unit is an excellent template for chiral recognition through its isolated Q-transitions and the described chiroptical recognition method is sensitive to slight conformational changes.
Journal ArticleDOI
Evidence for the formation of biradicaloid charge-transfer (BCT) states in xanthene and related dyes
TL;DR: In this paper, the nonradiative decay rates of various xanthene dyes were determined from temperature-dependent fluorescence lifetime measurements, and an explanation in terms of BCT states acting as photochemical funnels to the ground state was given.
Journal ArticleDOI
Spectra of cyclopentadienylalkali and cyclopentadienylmagnesium compounds in tetrahydrofuran
TL;DR: In this paper, the results were interpreted in terms of metal cyclopentadienide ion pairs in which the metal atom lies on or near the C5 axis of the cyclophane ion.
Journal ArticleDOI
Electron energy loss spectroscopy of solid naphthalene and acenaphthene: search for the low-lying triplet states
TL;DR: In this article, low-energy electron loss spectra of naphthalene and acenaphthene deposited on a thin film of solid argon have been measured at a temperature of 20 K.
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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