Joint X-ray spectroscopic and quantum-chemical study of the electronic structure of pentafluorophenylalkyl ethers

Joint X-ray spectroscopic and quantum-chemical study of the electronic structure of pentafluorophenylalkyl ethers Full article

Journal

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

Output data

Year: 1998, Volume: 47, Number: 12, Pages: 2362-2370 Pages count : 9 DOI: 10.1007/BF02641535

Tags

X-ray spectrum; electron density distribution; quantum-chemical calculations; PM3 and ab initio methods; structure of electron interactions; pentafluorophenylalkyl ether; conformer

Authors

Okotrub A.V. ¹ , Bulusheva L.G. ¹ , Furin G.G. ² , Murakhtanov V.V. ¹

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 high resolution X-ray emission O-K alpha spectra of pentafluorophenylalkyl ethers C6F5OR (R = Et, Pr-i, and Bu-t) exhibit differences related to a change in the electronic structure of the compounds as R is varied. The search for stable conformers was performed by the semiempirical PM3 method. The most probable structures of C6F5OR were determined by the comparison of the experimental and theoretical X-ray spectra plotted for each conformer using ab initio calculations in the 6-31G basis set. Substituent R in pentafluorophenylalkyl ether; is situated outside of the ring plane. The fluorination of the benzene ring changes the energy level of the lone electron pair of oxygen relative to the levels of orbitals of the ring and substituent R and leads to an increase in the efficiency of interactions in the sigma-system.

Okotrub A.V. , Bulusheva L.G. , Furin G.G. , Murakhtanov V.V.
Joint X-ray spectroscopic and quantum-chemical study of the electronic structure of pentafluorophenylalkyl ethers
Russian Chemical Bulletin. 1998. V.47. N12. P.2362-2370. DOI: 10.1007/BF02641535 WOS Scopus РИНЦ OpenAlex

Published print:

Dec 1, 1998

Web of science:	WOS:000079263800006
Scopus:	2-s2.0-0032243772
Elibrary:	13301342
OpenAlex:	W1988004220

Пока нет цитирований