Equilibrium structures of isolated (halogenated) fluorolithiomethanes

Autor:	Jaroslav Kvíčala, Jan Štambaský, Oldřich Paleta, Stanislav Böhm
Rok vydání:	2002
Předmět:	Denticity Chemistry Organic Chemistry Inorganic chemistry chemistry.chemical_element Trigonal crystal system Biochemistry Inorganic Chemistry Crystallography Bipyramid Halogen Tetrahedron Environmental Chemistry Lithium Physical and Theoretical Chemistry Carbon
Zdroj:	Journal of Fluorine Chemistry. 113:147-154
ISSN:	0022-1139
DOI:	10.1016/s0022-1139(01)00504-8
Popis:	Equilibrium structures of isolated fluorolithiomethanes ( 1–3 ), chlorofluorolithiomethanes ( 4 – 6 ), bromofluorolithiomethanes ( 7 – 9 ), and bromochlorofluorolithiomethane ( 10 ) have been calculated at the HF/6-31+G(d,p) and MP2/6-31+G(d,p) levels. Depending on the number of halogens and the computational method employed, five distinct minimum structures could be recognized, viz. normal tetrahedral without coordination of halogen ( T ), trigonal bidentate with coordination of carbon and halogen to lithium ( BCX ), tetrahedral tridentate with coordination of carbon and two halogens to lithium ( TCX2 ), quadrilateral bidentate with coordination of two halogens to lithium ( BX2 ), and bipyramidal tridentate with coordination of three halogens to lithium ( TX3 ).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::45b98c142e8d7edd47c200aa58937812 https://doi.org/10.1016/s0022-1139(01)00504-8 Zobrazit plný text záznamu Full Text from ScienceDirect