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.

Grunenberg, J., & Barone, G. (2013). Are compliance constants ill-defined descriptors for weak interactions?. RSC ADVANCES, 3, 4757-4762 [10.1039/c3ra22866e].

Are compliance constants ill-defined descriptors for weak interactions?

BARONE, Giampaolo
2013

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 CHIM/03 - Chimica Generale E Inorganica
Grunenberg, J., & Barone, G. (2013). Are compliance constants ill-defined descriptors for weak interactions?. RSC ADVANCES, 3, 4757-4762 [10.1039/c3ra22866e].
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10447/73483
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