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Effect of heavy atom on the second hyperpolarizability of tetrahydrofuran homologs investigated by ab initio molecular orbital method
Author(s) -
Kamada Kenji,
Ueda Minoru,
Nagao Hidemi,
Tawa Keiko,
Sugino Takushi,
Shimizu Yo,
Ohta Koji
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)70:4/5<737::aid-qua19>3.0.co;2-z
Subject(s) - hyperpolarizability , tetrahydrofuran , chemistry , heteroatom , ab initio , molecule , molecular orbital , atom (system on chip) , computational chemistry , ring (chemistry) , organic chemistry , polarizability , solvent , computer science , embedded system
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