DFT study of Raman scattering spectra of complexes of spiropyrans with the silver cluster

Journal Article · Fri Jun 15 00:00:00 EDT 2018 · Russian Chemical Bulletin

DOI:https://doi.org/10.1007/S11172-018-2166-8· OSTI ID:22863338

Lukyanov, B. S.; Mukhanov, E. L.; Komissarova, O. A. ^[1]; Vasilyuk, G. T.; Maskevich, S. A. ^[2]; Minkin, V. I. ^[1]

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1. Institute of Physical and Organic Chemistry of the Southern Federal University (Russian Federation)
2. Yanka Kupala State University of Grodno (Belarus)

The computational simulation of structure, energy and spectral characteristics of spiropyrans and their complexes with the cluster containing ten silver atoms was carried out using the density functional theory method (B3LYP/6-31G(d,p)/SDD). A competitive coordination of oxygen-containing substituents in the indoline and benzopyran moieties in spirocyclic molecules to the metal atoms was studied and an effect of position of donor groups on the activity of CO vibrational bands was established in the calculated Raman spectra. We revealed compounds, whose trans-trans-trans isomers upon a complexation with the silver cluster are characterized by the more than 100 times enhanced activity of band associated with the valence vibrations of CO bond in the Raman spectrum.

• OSTI ID: 22863338
• Journal Information: Russian Chemical Bulletin, Journal Name: Russian Chemical Bulletin Journal Issue: 6 Vol. 67; ISSN RCBUEY; ISSN 1066-5285
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CARBON MONOXIDE
COMPUTERIZED SIMULATION
DENSITY FUNCTIONAL METHOD
ISOMERS
MOLECULES
OXYGEN
PYRANS
RAMAN EFFECT
RAMAN SPECTRA
SILVER
VALENCE
VIBRATIONAL STATES