Are compliance constants ill-defined descriptors for weak interactions?

Giampaolo Barone, Jörg Grunenberg

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)4757-4762
Number of pages6
JournalRSC Advances
Volume3
Publication statusPublished - 2013

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering

Fingerprint

Dive into the research topics of 'Are compliance constants ill-defined descriptors for weak interactions?'. Together they form a unique fingerprint.

Cite this