| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395004 | Computational and Theoretical Chemistry | 2011 | 6 Pages |
Abstract
⺠Conformational flexibility has been carried out on trimethylene linker compounds. ⺠B3LYP, B97D and MO6-2X methods are employed for PES scan, optimization and refinement ⺠MO6-2X method is best suited for the estimation of Ï-Ï interaction energies. ⺠B97D method may overestimate the dispersion energy. ⺠Ï-Ï Interaction energy has been estimated to be of the order of 5 kcal/mol.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
![Gas-phase conformational and intramolecular Ï-Ï interaction studies on some pyrazolo[3,4-d]pyrimidine derivatives](/preview/png/5395004.png "First Page Preview: Gas-phase conformational and intramolecular Ï-Ï interaction studies on some pyrazolo[3,4-d]pyrimidine derivatives")
Authors
Umesh Yadava, Maheshwer Singh, Mihir Roychoudhury,