Zinc ascorbate: a combined experimental and computational study for structure elucidation


Unaleroglu C. , Zumreoglu-Karan B., Mert Y.

JOURNAL OF MOLECULAR STRUCTURE, cilt.605, ss.227-233, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 605
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0022-2860(01)00765-7
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Sayfa Sayıları: ss.227-233

Özet

The structure of Zn(HA)(2.4)H2O (HA = ascorbate) has been examined by a number of techniques (C-13 NMR, H-1 NMR, IR, EI/MS and TGA) and also modeled by the semi-empirical PM3 method. The experimental and computational results agreed on a five-fold coordination around Zn(II) where one ascorbate binds monodentately, the other bidentately and two water molecules occupy the remaining sites of a distorted square pyramid. (C) 2002 Elsevier Science B.V. All rights reserved.