Theoret. Chim. Acta

1968

DOI: 10.1007/bf00529921

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LCAO-MO-SCF-CI semi-empirical ?-electron calculations on heteroaromatic systems

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Br. Jerome D. Wegener

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et al.

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Cited by 4 publications

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Circular dichroism of nucleoside derivatives. VII. The electronic structure and spectra of some simple nucleoside derivatives

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et al. 2009

Int. J. Quantum Chem.

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The electronic structures and spectra of some simple nucleoside derivatives with the formal structure of cytosine nucleoside are presented. The experimental spectroscopic information is obtained from the circular dichroism and absorption spectra. The first four circular dichroism bands of pi-pi* origin possess the same sign pattern previously reported for most cytosine nucleoside derivatives. The four electronic states that produce the characteristic circular dichroism spectra are correlated with the B,, , B,, , and El, states of benzene. Pariser-Parr-Pople calculations are also presented which qualitatively explain the trends in both the circular dichroism and absorption spectra. Configuration interaction involving single electron excitations between the five highest occupied and the three lowest unoccupied molecular orbitals has been included in the calculations. 1511 (1965).

Circular dichroism of nucleoside derivatives. VII. The electronic structure and spectra of some simple nucleoside derivatives

¹

,

²

,

³

et al. 2009

Int. J. Quantum Chem.

View full text Add to dashboard Cite

The electronic structures and spectra of some simple nucleoside derivatives with the formal structure of cytosine nucleoside are presented. The experimental spectroscopic information is obtained from the circular dichroism and absorption spectra. The first four circular dichroism bands of pi-pi* origin possess the same sign pattern previously reported for most cytosine nucleoside derivatives. The four electronic states that produce the characteristic circular dichroism spectra are correlated with the B,, , B,, , and El, states of benzene. Pariser-Parr-Pople calculations are also presented which qualitatively explain the trends in both the circular dichroism and absorption spectra. Configuration interaction involving single electron excitations between the five highest occupied and the three lowest unoccupied molecular orbitals has been included in the calculations. 1511 (1965).

LCAO-MO-SCF-CI semi-empirical ?-electron calculations on heteroaromatic systems part III. Azines

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et al. 1968

Theoret. Chim. Acta

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Ultraviolet spectra and structure of the isomeric dihydroxy- and diamino-substituted benzenes

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1972

Journal of Molecular Structure

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