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EnglishJust as the potential energy can be written as a quadratic form in internal coordinates, so it can also be expanded in terms of generalized forces. The resulting coefficients are termed compliance constants. In this article, the suitability of compliance constants as non-covalent bond strength descriptors is studied (a) for a series of weakly bound hydrogen halide–rare gas complexes applying a configuration interaction theory, (b) for a double stranded DNA 4-mer using approximate density functional methods and finally (c) for a double stranded DNA 20-mer using empirical force fields. Our results challenge earlier studies, which concluded the inappropriateness of compliance constants as soft matter descriptors. The discrepancy may be ascribed, inter alia, to the application of an oversimplified potential function in these earlier studies, assuming a central forces approximation.
Grunenberg, J., & Barone, G. (2013). Are compliance constants ill-defined descriptors for weak interactions?. RSC ADVANCES, 3, 4757-4762 [10.1039/c3ra22866e].
| Data di pubblicazione: | 2013 | |
| Titolo: | Are compliance constants ill-defined descriptors for weak interactions? | |
| Autori: | ||
| Citazione: | Grunenberg, J., & Barone, G. (2013). Are compliance constants ill-defined descriptors for weak interactions?. RSC ADVANCES, 3, 4757-4762 [10.1039/c3ra22866e]. | |
| Rivista: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1039/c3ra22866e | |
| Abstract: | Just as the potential energy can be written as a quadratic form in internal coordinates, so it can also be expanded in terms of generalized forces. The resulting coefficients are termed compliance constants. In this article, the suitability of compliance constants as non-covalent bond strength descriptors is studied (a) for a series of weakly bound hydrogen halide–rare gas complexes applying a configuration interaction theory, (b) for a double stranded DNA 4-mer using approximate density functional methods and finally (c) for a double stranded DNA 20-mer using empirical force fields. Our results challenge earlier studies, which concluded the inappropriateness of compliance constants as soft matter descriptors. The discrepancy may be ascribed, inter alia, to the application of an oversimplified potential function in these earlier studies, assuming a central forces approximation. | |
| Settore Scientifico Disciplinare: | Settore CHIM/03 - Chimica Generale E Inorganica | |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
File in questo prodotto:
| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| Grunenberg_Barone.pdf | N/A | Open Access Visualizza/Apri |
http://hdl.handle.net/10447/73483
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