Theoretical Calculations of Group Electronegativities and Hardness: Properties in Groups Containing Ge, Sn and Pb and Contrast with NMR Values
Jorge Puello
Rosa Valdiris
| ||
Theoretical Calculations of Group Electronegativities and Hardness: Properties in Groups Containing Ge, Sn and Pb and Contrast with NMR Values | ||
| Published in: | Engineering Innovations for Global Sustainability: Proceedings of the 14th Latin American and Caribbean Conference for Engineering and Technology | |
| Date of Conference: | July 20-22, 2016 | |
| Location of Conference: | San Jose, Costa Rica | |
| Authors: | Ricardo Vivas Reyes Jorge Puello Rosa Valdiris | |
| Refereed Paper: | #283 | |
Abstract:In this contribution DFT calculations were performed for a series of compounds of the type MPhxLy(CF3)zCF3, (where M= Pb, Sn, Ge; L= Cl, OAc; x+y+z= 3). The quantum chemical calculation of group electronegativities, hardness and softness of these compounds were carried out and these values compared with 19F NMR spectroscopy data. A good correlation between NMR spectroscopy data and group electronegativities and hardness was found. All the calculations were performed using the B3PW91 functional together with the LanL2DZ basis set. | ||