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Digitale Medien

Effect of heavy atom on the second hyperpolarizability of tetrahydrofuran homologs investigated by ab initio molecular orbital method (1998)

Kamada, Kenji ; Ueda, Minoru ; Nagao, Hidemi ; [weitere]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 70 (1998), S. 737-743

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Details

ISSN: 0020-7608

Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Static second hyperpolarizabilities were calculated for molecules including tetrahydrofuran homologs by ab initio molecular orbital methods at the Hartree-Fock and various correlation levels. Substitution of the heteroatom with a heavier atom is found to be effective for increase of the second hyperpolarizability of these homologs. Comparison between the present results and previous results for furan homologs shows that π-conjugation is not effective for the increase of second hyperpolarizability of the molecules when the heteroatom is heavier. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 737-743, 1998

Zusätzliches Material: 1 Ill.

Materialart: Digitale Medien

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