Quantum-chemical study of the electronic structure and absorption spectrum of 1,4-bis-diazocyclohexanetetraone

Journal Article · Wed May 01 04:00:00 EDT 1985 · J. Struct. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00747841· OSTI ID:6423943

Semenov, S G

The authors have performed quantum-chemical calculations on the electronic structure parameters of 1,4-bis-diazocyclohexanetetraone by the SCF MO LCAO method. Two semiempirical forms of this method were used: CNDO/2 and CNDO/C2. The first has been widely used to calculate atomic charges, bond orders, Wiberg indices, and other parameters that are derived from the density matrix. The second enables one to interpret photoelectron spectra and electronic absorption spectra reliably. The molecule is characterized by the point symmetry group D/sub 2h/ and by geometrical parameters corresponding to the x-ray data.

• Research Organization: A.A. Zhdanov Leningrad State Univ., USSR
• OSTI ID: 6423943
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 25:6; ISSN JSTCA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ABSORPTION SPECTRA
ALKANES
ATOMIC MODELS
BINDING ENERGY
BOND LENGTHS
CHEMICAL BONDS
CONFIGURATION INTERACTION
CYCLOALKANES
CYCLOHEXANE
CYCLOHEXANONE
DIAZO COMPOUNDS
DIMENSIONS
ELECTRONIC STRUCTURE
ENERGY
ENERGY LEVELS
ENERGY SPECTRA
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
HYDROCARBONS
KETONES
LCAO METHOD
LENGTH
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
OSCILLATOR STRENGTHS
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
SPECTRA
SPECTRAL SHIFT