DFT studies of calcium(II), strontium(II) and barium(II) benzoates with N,N,N‿N‿Tetrakis(2-hydroxyethyl/propyl)ethylenediamine
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- 作者：Sangeeta Obraia ; Rakesh Kumarb ; rakesh_nitj@yahoo.co.in" class="auth_mail" title="E-mail the corresponding author ; Milli Goyala ; Svati Kaushala
- 关键词：DFT ; S-block metal complexes ; Nitro-benzoates ; Quantum-chemical ; Tetrapodal ligands
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：5 June 2016
- 年：2016
- 卷：1113
- 期：Complete
- 页码：18-23
- 全文大小：1181 K
文摘
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Optimization of s-block metal complexes.
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A comparison of crystallography with optimized DFT data is carried out.
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The geometrical parameters are in agreement with XRD data.
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[Ca(THPEN)(H2O)2]2+ (2) is the most stable (HLG = 6.893 eV).
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B3LYP/6-31G**/LANL2DZ level of theory is the appropriate quantum-chemical method.