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Ab initio molecular orbital calculations of the static polarizabilities of xanthone analogues

✍ Scribed by Takushi Sugino; Nobuaki Kambe; Noboru Sonoda; Toru Sakaguchi; Koji Ohta

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 454 KB
Volume: 251
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00081-4

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✦ Synopsis

The static polarizabilities, or, of various xanthone analogues (1-19) were estimated by ab initio molecular orbital calculations using the coupled perturbed Hartree-Fock (CPHF) method. The influence of basis sets on the calculated values was examined in detail and the reliability of the ECP approach was confirmed. A good linear relationship was found between the Aa values calculated using the 3-21G basis set and those using larger basis sets. The introduction of substituents generally increases (a), whereas A or is strongly affected by the nature of the substituents and by the molecular geometries, According to Prasad's equation, "Yo,ie.t was calculated from A a and compared with experimental val~es.

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