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.
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 5, pp. 18–23, May, 2009.
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Zharkova, O.M., Morozova, Y.P., Trubacheva, E.N. et al. Influence of the structural nonrigidity of nitrobenzene, 1-nitrosonaphthalene, and 1-nitroso-2-naphthol molecules on the absorption spectra. Russ Phys J 52, 458–463 (2009). https://doi.org/10.1007/s11182-009-9251-2
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DOI: https://doi.org/10.1007/s11182-009-9251-2