ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
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