BIBLIOS

   Ciências References Management System

Visitor Mode (Login)
Need help?


Back

Publication details

Document type
Journal articles

Document subtype
Full paper

Title
Calculation of Magnetic Couplings in Hydrogen-Bonded Cu(II) Complexes Using Density Functional Theory

Participants in the publication
Nuno A. G. Bandeira (Author)
Boris Le Guennic (Author)

Summary
The performance of recent density functionals for computation of molecular magnetic coupling constants (J) in hydrogen-bonded systems is evaluated. A survey of six Cu(II) dinuclear complexes is considered. The global accuracy trend is GGAs < meta-GGAs < hybrid-GGAs ≈ hybrid meta-GGAs. Hybrid meta-GGAs do not generally provide any improvement over well-established hybrid functionals such as B3LYP. It is also seen that spin projection values agree best with experiment if one uses functionals that either have large quantities of exact exchange such as B2PLYP or functionals with long-range Coulomb screening such as CAM-B3LYP or LC-?PBE, thus suggesting that these provide a description that is free from self-interaction errors.

Date of Publication
2012-03-26

Where published
The Journal of Physical Chemistry A

Publication Identifiers
ISSN - 1089-5639

Publisher
American Chemical Society (ACS)

Volume
116
Number
13

Number of pages
8
Starting page
3465
Last page
3473

Document Identifiers
DOI - https://doi.org/10.1021/jp300618v
URL - http://dx.doi.org/10.1021/jp300618v

Rankings
Web Of Science Q3 (2020) - 2.781 - CHEMISTRY, PHYSICAL - SCIE
SCIMAGO Q2 (2020) - 0.756 - Physical and Theoretical Chemistry
Web Of Science Q2 (2020) - 2.781 - PHYSICS, ATOMIC, MOLECULAR & CHEMICAL - SCIE


Export

APA
Nuno A. G. Bandeira, Boris Le Guennic, (2012). Calculation of Magnetic Couplings in Hydrogen-Bonded Cu(II) Complexes Using Density Functional Theory. The Journal of Physical Chemistry A, 116, 3465-3473. ISSN 1089-5639. eISSN . http://dx.doi.org/10.1021/jp300618v

IEEE
Nuno A. G. Bandeira, Boris Le Guennic, "Calculation of Magnetic Couplings in Hydrogen-Bonded Cu(II) Complexes Using Density Functional Theory" in The Journal of Physical Chemistry A, vol. 116, pp. 3465-3473, 2012. 10.1021/jp300618v

BIBTEX
@article{48888, author = {Nuno A. G. Bandeira and Boris Le Guennic}, title = {Calculation of Magnetic Couplings in Hydrogen-Bonded Cu(II) Complexes Using Density Functional Theory}, journal = {The Journal of Physical Chemistry A}, year = 2012, pages = {3465-3473}, volume = 116 }