Download : 전산화학 레포트입니다.docx
docx( 32 )
Porject1: calculation of ring strain in Cyclo-Alkanes
In this project, you will use PM3 semi-empirical method to determine the amount of `ring strain` in cyclo-alkanes as a function of ring size. `Ring strain` arises in small ring structures from the deviation of bond angles from their `ideal`(tetrahedral) values and from the more severe eclipsing (torsional) interactions in small rings (because they are not flexible enough to twist to avoid these interactions.)
The method that you will use is to employ an isodesmic reaction scheme, that is, the reaction in which the number and type of bonds broken on the reactants side is identical to the number of formed bonds in the products side of the equation. This approach tends to cancel out systematic errors and leads to more accurate results than direct comparison between the ring and the open chain. It should always be employed when comparing the energies of several structures. The isodesmic reaction scheme that you will empl…(省略)
전산화학 레포트입니다 , 전산화학 레포트입니다기타레포트 , 전산화학 레포트입니다
Download : 전산화학 레포트입니다.