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Crystal and electro...
Crystal and electronic structure of aqua(N-salicylidene-methylester-L-glutamato)Cu(II) monohydrate
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- Langer, Vratislav, 1949 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Gyepesova, Dalma (författare)
- Slovak Academy of Sciences
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- Scholtzova, Eva (författare)
- Slovak Academy of Sciences
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- Mach, Pavel (författare)
- Slovak Academy of Sciences
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- Kohutova, Maria (författare)
- Univerzita Komenskeho v Bratislave,Comenius University in Bratislava
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- Valent, Aladar (författare)
- Univerzita Komenskeho v Bratislave,Comenius University in Bratislava
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- Smrcok, Lubomir (författare)
- Slovak Academy of Sciences
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(creator_code:org_t)
- 2009-09-25
- 2004
- Engelska.
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Ingår i: Zeitschfrift für Kristallographie. - : Walter de Gruyter GmbH. - 0044-2968. ; 219:2, s. 112-116
- Relaterad länk:
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http://dx.doi.org/10...
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https://research.cha...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The absolute structure of the title compound, CuNC13H17O7, has been determined. The crystal structure consists of the molecular units Cu(N-sal-5-met-L-glu)(H2O) connected by a three-dimensional network of hydrogen bonds. The coordination polyhedron in the complex is approximately square-pyramidal with a pentacoordinated Cu(II) atom. The base of the pyramid is formed by nitrogen and oxygen atoms belonging to the molecule, while the apex of the pyramid contains a weakly bonded oxygen atom of the carboxylic group of another molecule. The B3LYP/SVP method and basis set in Gaussian98 was used for quantum chemical calculation of the nature of CuX (X = O, N) bonds. While the calculated dissociation energy of the weakly bonded crystalline water is only 17.2 kJ/mol, the bonding energy of the water molecule coordinating to the Cu atom is 62.3 kJ/mol.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- B3LYP
- electronic structure
- Cu-complex
- pentacoordinated Cu(II)
- X-ray diffraction
- single crystal structure analysis
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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