Molecular orbital calculations are reported on the structure and electronic properties of diphenyl sulfide using both semiempirical and ab initio methods. Neither the MNDO nor AM1 methods give satisfactory structures, but better results are obtained with the PM3 method. At the ab initio level, the 4
The Molecular and Electronic Structure of Nickelatetrazole – A Theoretical Study
✍ Scribed by Dörte Kurz; Horst Hennig; Joachim Reinhold
- Publisher
- John Wiley and Sons
- Year
- 2001
- Tongue
- German
- Weight
- 109 KB
- Volume
- 627
- Category
- Article
- ISSN
- 0372-7874
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The structural and electronic properties of sodium adsorbed in the b-cage of zeolite A have been studied by using the extended Hu È ckel method and cluster model. The b-cage, which consists of Si 12 Al 12 O 48 , is one of the structural units of zeolite A. The site preference for a Na adatom and sev
Intermediate neglect of differential overlap INDO calculations were used to study the structure of C CH . It was found that the CH group is mainly added to the C ᎏC 70 2 2 I II Ž . C represents the first kind of carbon atom and so on or the C ᎏC bond in C and I III III 70 a cyclopropane feature with
The primary photoreactions due to charge transfer excitation of d 8 transition metal complexes of [MP 2 (N 3 ) 2 ] constitution (P 2 : mono-or diphosphane ligands) are strongly influenced by the central ion. While [MP 2 (N 3 ) 2 ] complexes of both palladium(II) and platinum(II) yield primarily the
We investigate singly ordered phases of the charge density wave (CDW), spin density wave (SDW), and singlet superconductivity (SSC) for a pseudo one-dimensional proton and electron transfer (PET) system of the quinhydrone crystal by means of the two-band model. We perform band structure calculations