Semiempirical molecular orbital studies of complexes formed between hydrogen fluoride and fluorine with methyl derivatives of ethylene

✍ Scribed by Z. Latajka; M. Jarosz; M. Wierzejewska-Hnat; H. Ratajczak; Ya.M. Kimel'fel'd

• Book ID: 103896479
• Publisher: Elsevier Science
• Year: 1978
• Weight: 524 KB
• Volume: 13
• Category: Article
• ISSN: 0378-4487
• DOI: 10.1016/0378-4487(78)80019-3

✦ Synopsis

Properties of molecular complexes formed between methyl derc-Tatives of ethylene with HF and F2, respectively, have been evaluated by the CND0/2 and INDO methods.

In the methyl derivatives of ethylene-HF hydrogen-bonded complexes both the calculated complex formation energy and the enhancement of dipole moment slightly decrease in the series of systems studied. In the methyl derivatives of ethylene-F2 charge-transfer complexes the complex formation energy decreases but the other calculated properties are fairly constant. The results obtained are discussed in relation to the electronic structure of complexes formed.