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Structural,magnetic and optical properties of two concomitant molecular crystals
Institution:1. CFisUC, Department of Physics, Faculdade de Ciências e Tecnologia, Universidade de Coimbra, P-3004-516 Coimbra, Portugal;2. Donostia International Physics Centre, Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián, Spain;3. Centro de Ciências e Tecnologias Nucleares, Instituto Superior Técnico, Universidade de Lisboa, 2695-066 Bobadela LRS, Portugal;4. EPSH, Universidad de Zaragoza, Carretera de Cuarte s/n, 22071 Huesca, Spain;5. ETSIIAA, University of Valladolid, Avenida de Madrid 44, 34004 Palencia, Spain;1. Instituto Superior de Tecnologías y Ciencias Aplicadas, A.P. 6163, La Habana, Cuba;2. Department of Chemistry, University of Calgary, 2500 University Drive NW, Calgary, AB T2N 1N4 Canada;3. Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de La Habana, 10400 La Habana, Cuba;4. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, 780-0003 Ñuñoa, Santiago, Chile;5. Laboratoire COVACHIM M2E, EA 3592, Université des Antilles et de la Guyane, BP 250, 97157 Pointe à Pitre Cedex, Guadeloupe;1. Dimonta, Ltd., Nagornaya Street 15, Bldg 8, Moscow, 117186, Russia;2. Research Computer Center, Lomonosov Moscow State University, Leninskie Gory 1,Bldg 4, Moscow, 119992, Russia;3. Departments of Computer Science and Physics, Center for Soft Matter and Biological Physics, Virginia Tech, Blacksburg, VA, USA;4. Institute for Systems Biology, Seattle, WA, USA;1. National Engineering Research Center for Non-Food Biorefinery, State Key Laboratory of Bioenergy Enzyme Technology, Guangxi Academy of Sciences, Nanning, Guangxi 530007, China;2. Gordon Life Science Institute, 53 South Cottage Road, Belmont, MA 02478, USA
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.
Keywords:Antiferromagnetic interaction  Cu(II) complexes  Nitrophenylacetic acid  Paddle-wheel conformation  Second harmonic generation  X-ray structure
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