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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Photosensitivity, substituent and solvent-induced shifts in UV-visible absorption bands of naphthyl-ester liquid crystals: a comparative theoretical approach
P. Lakshmi Praveen,Durga P. Ojha +1 more
TL;DR: In this paper, substituent and solvent-induced shifts in UV-visible absorption bands of naphthyl-ester nematic liquid crystals have been investigated using the DFT, CNDO/S and INDO/S methods.
Journal ArticleDOI
A comparison of the role of charge transfer, hyperconjugation, inductive and field interactions in substitutd methyl and silyl substituent effects on benzene π vertical ionization energies
TL;DR: The first two vertical π-ionization energies of MX3 substituted benzenes as determined by photoelectron spectroscopy are compared with the results of modified CNDO/2 calculations, where M is Si or C and X is H, F, Cl and OCH3.
Journal ArticleDOI
Excited-State and Ground-State Proton-Transfer Reactions in 5-Aminoindole
TL;DR: In this paper, the long-wavelength fluorescence spectra of 5-aminoindole (AI) were analyzed at 77 K and it was concluded that the long wavelength fluorescence band (480 nm) is assigned to the more polar state and the short wavelength band (350 nm) to the less polar state of AI.
Journal ArticleDOI
Reduced density matrix and combined dynamics of electrons and nuclei
TL;DR: In this article, a density matrix formalism for the combined dynamics of electrons and nuclei is derived from the Dirac-Frenkel variational principle, which is applicable to simulate the dynamics of large molecular systems.
Journal ArticleDOI
Negative Ion Formation and Negative Ion‐Molecule Reactions in Cyclopentadiene
TL;DR: The low pressure source of a Bendix time-of-flight mass spectrometer has been employed for a study of positive and negative ion formation in cyclopentadiene (C5H6) as discussed by the authors.
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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