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

doi:10.1016/j.solidstatesciences.2015.12.023

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

Chemistry

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

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 language	English
Pages (from-to)	37-43
Number of pages	7
Journal	Solid State Sciences
Volume	53
DOIs	https://doi.org/10.1016/j.solidstatesciences.2015.12.023
Publication status	Published - Mar 2016

Keywords

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

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10.1016/j.solidstatesciences.2015.12.023

https://www.sciencedirect.com/science/article/pii/S1293255815301151

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@article{06006150bc9a4db2b76c85e319c48635,

title = "Structural, magnetic and optical properties of two concomitant molecular crystals",

abstract = "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) {\AA}. 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.",

keywords = "Antiferromagnetic interaction, Cu(II) complexes, Nitrophenylacetic acid, Paddle-wheel conformation, Second harmonic generation, X-ray structure",

author = "Silva, {Manuela Ramos} and Bruce Milne and Coutinho, {Joana T.} and Pereira, {Laura C.J.} and Pablo Mart{\'i}n-Ramos and {Pereira da Silva}, {Pedro S.} and Jes{\'u}s Mart{\'i}n-Gil",

note = "Acknowledgements This work was supported by the Fundo Europeu de Desenvolvimento Regional-QREN-Compete– Funda{\c c}{\~a}o para a Ci{\^e}ncia 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 Iberoam{\'e}rica J{\'o}venes Profesores e Investigadores. Espa{\~n}a 2015” scholarship program.",

year = "2016",

month = mar,

doi = "10.1016/j.solidstatesciences.2015.12.023",

language = "English",

volume = "53",

pages = "37--43",

journal = "Solid State Sciences",

issn = "1293-2558",

publisher = "Elsevier Masson SAS",

}

TY - JOUR

T1 - Structural, magnetic and optical properties of two concomitant molecular crystals

AU - Silva, Manuela Ramos

AU - Milne, Bruce

AU - Coutinho, Joana T.

AU - Pereira, Laura C.J.

AU - Martín-Ramos, Pablo

AU - Pereira da Silva, Pedro S.

AU - Martín-Gil, Jesús

N1 - Acknowledgements 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.

PY - 2016/3

Y1 - 2016/3

N2 - 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.

AB - 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.

KW - Antiferromagnetic interaction

KW - Cu(II) complexes

KW - Nitrophenylacetic acid

KW - Paddle-wheel conformation

KW - Second harmonic generation

KW - X-ray structure

U2 - 10.1016/j.solidstatesciences.2015.12.023

DO - 10.1016/j.solidstatesciences.2015.12.023

M3 - Article

VL - 53

SP - 37

EP - 43

JO - Solid State Sciences

JF - Solid State Sciences

SN - 1293-2558

ER -

Structural, magnetic and optical properties of two concomitant molecular crystals

Abstract

Keywords

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