Email this article Quantum chemical calculation of spectroscopic and photoelectronic characteristics of [n]staffanes
- Authors: Semenov S.G.1, Bedrina M.E.1, Egorov N.V.1
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Affiliations:
- St. Petersburg State University
- Issue: Vol 86, No 12 (2016)
- Pages: 2641-2646
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/216699
- DOI: https://doi.org/10.1134/S1070363216120112
- ID: 216699
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Abstract
Structural parameters, IR spectra, 1H and 13C NMR spectra, quadrupole moments, and dipole polarizabilities of seven [n]staffanes with a distance between the terminal carbon atoms of up to 22.0 Å have been determined by DFT quantum chemical calculations at the PBE0/cc-pVTZ level of theory.
About the authors
S. G. Semenov
St. Petersburg State University
Email: m.bedrina@mail.ru
Russian Federation, Universitetskaya nab. 7–9, St. Petersburg, 199034
M. E. Bedrina
St. Petersburg State University
Author for correspondence.
Email: m.bedrina@mail.ru
Russian Federation, Universitetskaya nab. 7–9, St. Petersburg, 199034
N. V. Egorov
St. Petersburg State University
Email: m.bedrina@mail.ru
Russian Federation, Universitetskaya nab. 7–9, St. Petersburg, 199034
