| Full text | |
| Author(s): |
Total Authors: 2
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| Affiliation: | [1] Univ Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP - Brazil
[2] Univ Manchester, Manchester Inst Biotechnol, 131 Princess St, Manchester M1 7DN, Lancs - England
[3] Univ Manchester, Sch Chem, Oxford Rd, Manchester M13 9PL, Lancs - England
Total Affiliations: 3
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| Document type: | Journal article |
| Source: | Journal of Molecular Modeling; v. 24, n. 8 AUG 2018. |
| Web of Science Citations: | 2 |
| Abstract | |
When electronic correlation energy is partitioned topologically, a detailed picture of its distribution emerges, both within atoms and between any two atoms. This methodology allows one to study dispersion beyond its more narrow definition in long-range Rayleigh-Schrodinger perturbation theory. The interacting quantum atoms (IQA) method was applied to MP2/6-31G(d,p) (uncontracted) wave functions of a wide variety of systems: glycineaEuro broken vertical bar water (hydration), the ethene dimer (pi-pi interactions), benzene (aromaticity), cyclobutadiene (antiaromaticity), and NH3BH3 (dative bond). Through the study of molecular complexes it turns out that dispersion energy is either important to a system's stabilization (for the C2H4 dimer) or not important (for GlyaEuro broken vertical bar H2O). We have also discovered that the delocalization in benzene lowers the strength of Coulomb repulsion in the bonds, which has been quantified for the first time through IQA. Finally, we showed that the nature of the dative bond is much different from that of a regular covalent bond as it is not destabilized by electronic correlation. Finally, the conclusions obtained for these archetypical systems have implications for the future of the quantum topological force field FFLUX in the simulation of larger systems. (AU) | |
| FAPESP's process: | 14/21241-9 - The inclusion of polarization effects in the description of amino acids and peptides through the use of atomic multipoles obtained from electron densities |
| Grantee: | Arnaldo Fernandes da Silva Filho |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 15/22247-3 - Using the Quantum Chemical Topology theory for modeling force fields for peptides using electron densities |
| Grantee: | Arnaldo Fernandes da Silva Filho |
| Support Opportunities: | Scholarships abroad - Research Internship - Post-doctor |