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Isomer Test of DFT: Chlorofluoroethenes

Igor Novak ; Department of Chemistry, National University of Singapore, Singapore 119260


Puni tekst: engleski pdf 1.972 Kb

str. 473-477

preuzimanja: 244

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Sažetak

DFT calculations have been performed for all isomeric chlorofluoroethenes. The relative stabilities of different isomers have been calculated and compared with experimental enthalpies of formation. The DFT method, which uses the non-local density approximation (NLDA) and Becke-Lee-Yang-Parr functional, has been found to be a fairly reliable method for predicting relative thermodynamic stabilities.

Ključne riječi

Hrčak ID:

176954

URI

https://hrcak.srce.hr/176954

Posjeta: 398 *