engleski

7-Oxanorbornene cycloadducts. X-ray, molecular orbital and photoelectron spectroscopic study

Structural (X-Ray and MP2(fc)/6-31G*) features of 1, 4:5, 8-diepoxynaphthalenes 1 and 2 are reported. The extent of endo bending of the olefinic hydrogens is estimated from the calculated structures and compared with the X-ray data. The computed out-of-plane angles are 7.6 and 6.8 deg. in 1 and 2, respectively. Photoelectron spectroscopic data of diepoxynaphthalenes 1 and 2 and their higher analogue 3 are discussed and interpreted in terms of through-space and through-bond interaction of the oxygen lone pairs and their interactions with the olefinic pi-orbital.

7-oxanorbornenes ; ab initio ; x-ray

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