Croatica Chemica Acta, Vol. 59 No. 3, 1986.
Izvorni znanstveni članak
The Alternant Hydrocarbon Pairing Theorem and All-Valence Electrons Theory. An Approximate LCOAO Theory for the Electronic Absorption and MeD Spectra of Conjugated Organic Compounds. 1.
Jens Spanget-Larsen
; Royal Danish School of Educational Studies, Department of Chemistry, Emdrupvej 115 B, DK-2400 Copenhagen NV, Denmark
Sažetak
The significance of the pairing theorem for alternant hydrocarbons
is demonstr ated by a variety of experimental data, but standard all-valence electrons methods based on the »Neglect of Differential Overlap« (NDO) approximation fail to predict the observed pairing properties for this class of compounds. In this communication, a new all-valence electrons method is presented, using a basis of L6wdin orthogonalized atomic orbitals. This »Linear Combination of Orthogonalized Atomic Orbitals« (LCOAO) method is designed to predict the electronic absorption and magnetic circular dichroism data for organic :n: systems with particular emphasis on the pairing properties of alternants. Results for phenanthrene and hiphenylene are discussed.
Ključne riječi
Hrčak ID:
177298
URI
Datum izdavanja:
25.7.1986.
Posjeta: 636 *