Development of a force field for some copper(II) Schiff-base complexes

Subramanian, V. ; Shankaranarayanan, C. ; Nair, Balachandran Unni ; Kanthimathi, M. ; Manickkavachagam, R. ; Ramasami, T. (1997) Development of a force field for some copper(II) Schiff-base complexes Chemical Physics Letters, 274 (1-3). pp. 275-280. ISSN 0009-2614

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Official URL: http://www.sciencedirect.com/science/article/pii/S...

Related URL: http://dx.doi.org/10.1016/S0009-2614(97)00663-5

Abstract

Molecular mechanics calculations have been performed on Cu(N,N′-ethylenebis(salicylideneimine)) [Cu(salen)], Cu(N,N′-propylenebis(salicylideneimine)) [Cu(salprn)] and Cu(N,N′-butylenebis(salicylideneimine)) [Cu(salbuen)] after generating a well-balanced force field based on the structural parameters available for Cu(salen) and Cu(salprn). The optimized stretching force constant for CuN and CuO bond types is 2.25 mdyn/Å and the bending force constant corresponding to NCuN, OCuO and OCuN types is 0.5 mdyn/Å. The stability and structural parameters have been predicted based on the calculations.

Item Type:Article
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ID Code:107973
Deposited On:01 Dec 2017 12:19
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