Influence of the structural nonrigidity of nitrobenzene, 1-nitrosonaphthalene, and 1-nitroso-2-naphthol molecules on the absorption spectra

Autor:	Yu. P. Morozova, O. M. Zharkova, V. Yu. Artyukhov, E. N. Trubacheva
Rok vydání:	2009
Předmět:	Materials science Absorption spectroscopy General Physics and Astronomy Quantum chemistry Molecular physics Nitrobenzene Solvent Nitrosobenzene chemistry.chemical_compound Molecular dynamics Dipole chemistry Physical chemistry Molecule
Zdroj:	Russian Physics Journal. 52:458-463
ISSN:	1573-9228 1064-8887
DOI:	10.1007/s11182-009-9251-2
Popis:	Nitrosobenzene, 1-nitrosonaphthalene, and 1-nitroso-2-naphthol molecules are investigated by experimental and quantum-chemical methods. For all molecules, the optimized structure is established and analyzed by the molecular dynamics method. For nitrobenzene and 1-nitrosonaphthalene, 10 geometrical structures with different angles of nitrosogroup rotation are investigated together with the energy, oscillator force, and nature of the electronic states. The 1-nitroso-2-naphthol absorption spectrum is interpreted. The dipole moments of molecules are estimated. Possible interaction centers of molecules with a protonodonor solvent are determined.
Databáze:	OpenAIRE
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