CNDO/2 calculations of intermolecular interactions in chlorine-ethylene and bromine-ethylene systems

Autor:	Gleb B. Sergeev, Nikolay Stepanov, O. E. Grikina, V. V. Smirnov
Rok vydání:	1978
Předmět:	chemistry.chemical_classification Compound a Bromine Ethylene Double bond Intermolecular force chemistry.chemical_element Inorganic Chemistry CNDO/2 chemistry.chemical_compound chemistry Computational chemistry Chlorine Molecule
Zdroj:	Advances in Molecular Relaxation and Interaction Processes. 12:325-332
ISSN:	0378-4487
DOI:	10.1016/0378-4487(78)80039-9
Popis:	SCF-MO-LCAO CNDO/2 calculations have been performed for 1:1 molecular complexes of ethylene with chlorine and bromine. The calculations predict for the chloro compound a structure with the Cl2 molecule normal to the ethylene plane and positioned above the centre of the double bond. A number of structures are energetically possible for the bromine compound including those with preferential interaction of Br2 with one of the CH2 groups. This implies that complexes of the composition 2Br2.C2H4 may exist.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c2b6859116b4372e7a8d65c6c5467ecb https://doi.org/10.1016/0378-4487(78)80039-9 Zobrazit plný text záznamu