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

摘要

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 pi-conjugation is not effective for the increase of second hyperpolarizability of the molecules when the heteroatom is heavier. (C) 1998 John Wiley & Sons, Inc. [References: 13]