The Effect of the Anions in the Crystal on the Structure of [Mg(DMF)6]2
In a crystal, an octahedral magnesium(II) complex cation, [Mg(DMF)6]2+ (DMF: N,N-dimethylformamide), was found to exist as a C2 conformer, which was thought to be energetically unfavorable. In order to find the reason for this, structural analysis was conducted on the basis of semi-empirical PM6 met...
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| Published in | Journal of Computer Chemistry, Japan Vol. 15; no. 3; pp. 49 - 50 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | Japanese |
| Published |
Tokyo
Society of Computer Chemistry, Japan
2016
Japan Science and Technology Agency |
| Subjects | |
| Online Access | Get full text |
| ISSN | 1347-1767 1347-3824 |
| DOI | 10.2477/jccj.2016-0035 |
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| Abstract | In a crystal, an octahedral magnesium(II) complex cation, [Mg(DMF)6]2+ (DMF: N,N-dimethylformamide), was found to exist as a C2 conformer, which was thought to be energetically unfavorable. In order to find the reason for this, structural analysis was conducted on the basis of semi-empirical PM6 method and density functional theory method. The C2 conformer was not found to be stable in a vacuum; however, it was found to be stabilized when surrounded by four tetraphenyl borate anions like the crystal structure. |
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| AbstractList | In a crystal, an octahedral magnesium(II) complex cation, [Mg(DMF)6]2+ (DMF: N,N-dimethylformamide), was found to exist as a C2 conformer, which was thought to be energetically unfavorable. In order to find the reason for this, structural analysis was conducted on the basis of semi-empirical PM6 method and density functional theory method. The C2 conformer was not found to be stable in a vacuum; however, it was found to be stabilized when surrounded by four tetraphenyl borate anions like the crystal structure. |
| Author | SAKIYAMA, Hiroshi ITO, Misaki MITSUHASHI, Ryoji MIKURIYA, Masahiro |
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| References | [7] Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, K. Hirao, J. Chem. Phys., 120, 8425 (2004). [9] M. S. Gordon, M. W. Schmidt, Advances in electronic structure theory, Elsevier (2005). [1] K. Ridier, B. Gillon, A. Gukasov, G. Chaboussant, A. Cousson, D. Luneau, A. Borta, Chem. Eur. J., 22, 724 (2016). [3] R. Suzuki, Y. Chiba, R. Yamaguchi, D. Yoshioka, M. Mikuriya, H. Sakiyama, X-ray Struct. Anal. Online, 29, 11 (2013), and references therein. [5] N. Senda, 2008 http://winmostar.com/. [2] K. Abe, Y. Chiba, R. Yamaguchi, H. Sakiyama, J. Comput. Chem. Jpn., 12, 168 (2013). [6] J. J. P. Stewart, 2012 http://openmopac.net/. [4] M. Ito, R. Mitsuhashi, M. Mikuriya, H. Sakiyama, X-ray Struct. Anal. Online, 32, 27 (2016). [8] M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, J. Comput. Chem., 14, 1347 (1993). 1 2 3 4 5 6 7 8 9 |
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| Snippet | In a crystal, an octahedral magnesium(II) complex cation, [Mg(DMF)6]2+ (DMF: N,N-dimethylformamide), was found to exist as a C2 conformer, which was thought to... |
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| SubjectTerms | Anions Crystal structure Crystals Density functional theory DMF錯体 Empirical analysis Magnesium Structural analysis マグネシウム錯体 密度汎関数法 結晶構造 配座異性体 |
| Title | The Effect of the Anions in the Crystal on the Structure of [Mg(DMF)6]2 |
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