Molecular structures of 2-hydroxy-1,4-naphthoqinone derivatives and their zinc(II) complexes: Combining experiment and density functional theory
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- 作者：Umar Ali Dara ; Sujit Bhanda ; Dipali N. Landea ; Soniya S. Raoa ; Yogesh P. Patilb ; Shridhar P. Gejjia ; spgejji@chem.unipune.ac.in" class="auth_mail" title="E-mail the corresponding author ; M. Nethajib ; Thomas Weyhermü ; llerc ; Sunita Salunke-Gawalia ; sunitas@chem.unipune.ac.in" class="auth_mail" title="E-mail the corresponding author
- 关键词：Naphthoquinone ; Hydrogen bonding ; Cis isomer ; Trans isomer ; Density functional theory
- 刊名：Polyhedron
- 出版年：2016
- 出版时间：27 July 2016
- 年：2016
- 卷：113
- 期：Complete
- 页码：61-72
- 全文大小：3671 K
文摘
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Molecular structures of lawsone and its halogen derivatives are derived.
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ZnLw complex trans–trans conformer was found to be 8 kJ mol−1 lower in energy than the cis, cis conformer.
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Three molecules of BrLw in asymmetric unit cell differing H-bonding interactions.
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Polymeric chains of ZnBrLw complex were mediated via water molecules.
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Molecular association of ligand in solution, revealed by electrochemical studies.