Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach
| العنوان: | Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach |
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| المؤلفون: | Leandro Greff da Silveira, Paolo Roberto Livotto, Matheus Jacobs, Ivo Cacelli, Giacomo Prampolini |
| المصدر: | Journal of chemical theory and computation 14 (2018): 543–556. doi:10.1021/acs.jctc.7b00602 info:cnr-pdr/source/autori:Jacobs M.; Greff Da Silveira L.; Prampolini G.; Livotto P.R.; Cacelli I./titolo:Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach/doi:10.1021%2Facs.jctc.7b00602/rivista:Journal of chemical theory and computation/anno:2018/pagina_da:543/pagina_a:556/intervallo_pagine:543–556/volume:14 |
| سنة النشر: | 2018 |
| مصطلحات موضوعية: | Physics, chemistry.chemical_classification, 010304 chemical physics, Pyrazine, Noncovalent interactions, ab initio calculations, Intermolecular force, Ab initio, Computer Science Applications1707 Computer Vision and Pattern Recognition, Physical and Theoretical Chemistry, Interaction energy, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computer Science Applications, Pyridazine, chemistry.chemical_compound, chemistry, Chemical physics, 0103 physical sciences, Non-covalent interactions, Perturbation theory, Basis set |
| الوصف: | Noncovalent interactions between homodimers of several aromatic heterocycles (pyrrole, furan, thiophene, pyridine, pyridazine, pyrimidine, and pyrazine) are investigated at the ab initio level, employing the Moller-Plesset second-order perturbation theory, coupled with small Gaussian basis sets (6-31G* and 6-31G**) with specifically tuned polarization exponents. The latter are modified using a systematic and automated procedure, the MP2mod approach, based on a comparison with high level CCSD(T) calculations extrapolated to a complete basis set. The MP2mod results achieved with the modified 6-31G** basis set show an excellent agreement with CCSD(T)/CBS reference energies, with a standard deviation less than 0.3 kcal/mol. Exploiting its low computational cost, the MP2mod approach is then used to explore sections of the intermolecular energy of the considered homodimers, with the aim of rationalizing the results. It is found that the direct electrostatic interaction between the monomers electron clouds is at the origin of some observed features, and in many cases multipoles higher than dipole play a relevant role, although often the interplay with other contributions to the noncovalent forces (as for instance induction, π-π or XH-π interactions) makes a simple rationalization rather difficult. |
| اللغة: | English |
| DOI: | 10.1021/acs.jctc.7b00602 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b23532a57c6e5d7ccc15df7d259d8b34 http://hdl.handle.net/11568/940822 |
| Rights: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....b23532a57c6e5d7ccc15df7d259d8b34 |
| قاعدة البيانات: | OpenAIRE |
| DOI: | 10.1021/acs.jctc.7b00602 |
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