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Electronic properties of inorganic benzenes (1995)

Hammoutene, D. ; Boucekkine, G. ; Boucekkine, A. ; [et al.]

Springer

Molecular engineering 5 (1995), S. 339-345

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ISSN: 1572-8951

Keywords: Electric properties ; hyperpolarizabilities ; MNDO ; PM3 ; AM1 calculations ; inorganic benzenes

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract The electric properties of C3Si3H6, C3Ge3H6, Si6H6, Si3Ge3H6 and Ge6H6 have been studied using MNDO, AM1 and PM3-type calculations. PM3 was found to give the best description of the electronic structure of these inorganic benzenes. Substituting benzene carbons by silicon or germanium atoms enhances the electric properties of the ring. For instance, the γ second-order hyperpolarizability value for Ge6H6 is fifty times that of benzene.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01004015

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