| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395098 | Computational and Theoretical Chemistry | 2011 | 7 Pages |
Abstract
⺠The conformational properties 1,7-dioxa-, 1,7-dithia- and 1,7-diselen-spiro[5,5]undecanes (1-3) investigated. ⺠The calculated ÎG values between conformations A, B and C decrease from compound 1 to compound 3. ⺠Similar trend is observed for the calculated AEC-B, AEB-A and AEC-A values. ⺠The AE succeeds solely to account for conformation A preference of compounds 1-3. ⺠There is no a reasonably correlation between the total dipole moment and total energy differences.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
![Conformational behaviors of 1,7-dioxa-spiro[5,5]undecane and its dithia and diselena analogs in relation to the anomeric effect: A hybrid-DFT, ab initio MO study and NBO interpretation](/preview/png/5395098.png "First Page Preview: Conformational behaviors of 1,7-dioxa-spiro[5,5]undecane and its dithia and diselena analogs in relation to the anomeric effect: A hybrid-DFT, ab initio MO study and NBO interpretation")
Authors
Davood Nori-Shargh, Hooriye Yahyaei, Seiedeh Negar Mousavi, Mina Kianpour,