Structural, magnetic and optical properties of two concomitant molecular crystals

Manuela Ramos Silva, Bruce Milne, Joana T. Coutinho, Laura C.J. Pereira, Pablo Martín-Ramos, Pedro S. Pereira da Silva, Jesús Martín-Gil

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


A new 1D complex has been prepared and characterized. X-ray single crystal structure confirms that the Cu(II) ions assemble in alternating chains with Cu … Cu distances of 2.5685(4) and 3.1760(4) Å. The temperature dependence of the magnetic susceptibility reveals an antiferromagnetic interaction between the paddle-wheel copper centers with an exchange of −300 cm−1. The exchange integral was also determined by quantum chemical ab-initio calculations, using polarised and unpolarised basis sets reproducing well the experimental value. The second harmonic generation efficiency of a concomitantly crystallized material was evaluated and was found to be comparable to urea.
Original languageEnglish
Pages (from-to)37-43
Number of pages7
JournalSolid State Sciences
Publication statusPublished - Mar 2016

Bibliographical note

This work was supported by the Fundo Europeu de Desenvolvimento Regional-QREN-Compete– Fundação para a Ciência e Tecnologia (FCT) (Grant number: PTDC/FIS/102284/2008). P.M.R. would like to gratefully acknowledge the financial support of Santander Universidades through “Becas Iberoamérica Jóvenes Profesores e Investigadores. España 2015” scholarship program.


  • Antiferromagnetic interaction
  • Cu(II) complexes
  • Nitrophenylacetic acid
  • Paddle-wheel conformation
  • Second harmonic generation
  • X-ray structure


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