Electronic structure of monosubstituted benzenes and X-ray emission spectroscopy - 4. Phenol

Electronic structure of monosubstituted benzenes and X-ray emission spectroscopy - 4. Phenol Full article

Journal

Russian Chemical Bulletin
ISSN: 1066-5285 , E-ISSN: 1573-9171

Output data

Year: 1997, Volume: 46, Number: 12, Pages: 2074-2081 Pages count : 8 DOI: 10.1007/BF02495254

Tags

X-ray emission; O-K alpha spectra; C-K alpha spectra; MNDO; phenol

Authors

Yumatov V.D. ¹ , Okotrub A.V. ¹ , Furin G.G. ² , Salakhutdinov N.F. ²

Affiliations

1	Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 3 prosp. Akad. Lavrent'eva, 630090, Novosibirsk, Russian Federation
2	Novosibirsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, 9 prosp. Akad. Lavrent'eva, 630090, Novosibirsk, Russian Federation

The electronic structure of the phenol molecule in the gas phase was studied by X-ray emission spectroscopy (using the O-K alpha and C-K alpha spectra). MNDO calculations were performed, which made it possible to construct theoretical spectra and interpret experimental spectra. The structure of the molecular orbitals of phenol was compared with those of benzene and water. The pi-interaction of the phenyl fragment with the oxygen-containing substituent was investigated. The contribution of the 2p atomic orbital of the oxygen atom to the pi-HOMO of phenol is considerably less than that to lower-lying orbitals.

Yumatov V.D. , Okotrub A.V. , Furin G.G. , Salakhutdinov N.F.
Electronic structure of monosubstituted benzenes and X-ray emission spectroscopy - 4. Phenol
Russian Chemical Bulletin. 1997. V.46. N12. P.2074-2081. DOI: 10.1007/BF02495254 WOS Scopus РИНЦ OpenAlex

Published print:

Dec 1, 1997

Web of science:	WOS:000072504700016
Scopus:	2-s2.0-0031373019
Elibrary:	13266058
OpenAlex:	W2312424055

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