Electronic structure of molecules of substituted benzenes by x-ray spectroscopy. I. Nitrobenzene

Journal Article · Mon Feb 29 23:00:00 EST 1988 · J. Struct. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00752051· OSTI ID:5830189

Yumatov, V D; Murakhtanov, V V; Salakhutdinov, N F; Okotrub, A V; Mazalov, L N; Logunova, L G; Koptyug, V A; Furin, G G

The electronic structure of the nitrobenzene molecule has been studied by x-ray spectroscopy with the aid of quantum-chemical calculations. The structure of the molecular orbitals of nitrobenzene has been compared with the structure of benzene and nitrogen dioxide. It has been shown in the framework of a fragment-by-fragment analysis that the interaction of the highest occupied /pi/ orbitals of the benzene ring and the nitro group is weak.

• OSTI ID: 5830189
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 28:5; ISSN JSTCA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
AROMATICS
ATOMIC MODELS
BENZENE
CALIBRATION
CHALCOGENIDES
CONFIGURATION INTERACTION
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
HYDROCARBONS
IONIZATION POTENTIAL
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
MOLECULES
NITRO COMPOUNDS
NITROBENZENE
NITROGEN COMPOUNDS
NITROGEN DIOXIDE
NITROGEN OXIDES
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PHOTOELECTRON SPECTROSCOPY
POLYATOMIC MOLECULES
QUANTUM MECHANICS
SPECTROSCOPY
STRUCTURAL CHEMICAL ANALYSIS
X-RAY SPECTROSCOPY