Vibrational and electronic spectra and the electronic structure of an unsaturated Arduengo-type carbene
โ Scribed by Larissa A. Leites; Gaidar I. Magdanurov; Sergey S. Bukalov; Steven P. Nolan; Natalie M. Scott; Robert West
- Publisher
- Royal Society of Chemistry
- Year
- 2007
- Tongue
- English
- Weight
- 277 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0959-9436
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๐ SIMILAR VOLUMES
Polarised infrared reflectivity spectra of some ET-based conducting salts of alpha-type structure are measured and compared: (ET) 2 I 3 (I), (ET) 2 TlHg(XCN) 4 (X ยค S,Se) (II) and (ET) 8 [Hg 4 Br 12 (CH 3 C 6 H 4 Cl) 2 ] (III). For both I and II the electronic reflectivity is greater for the polaris
## Abstract The allโvalenceโelectron CNDO/2 calculations were performed for the three isomeric nitrophenols. Using the newly derived ฯโcore charges and subsequently revising the valenceโstate ionization potentials and oneโcenter twoโelectron repulsion integrals, PariserโParrโPople (PPP) CI calculat
The planar cis conformer is calculated as lowest in energy but the trans is sufficiently close that both species may be present at room temperature. The difference in the peak absorption energy for the strong 1 'A'+2 'A' transition is calculated to be sufflciently large between the conformers to dis