DFT Study of Hydrogen-Bonded 1,3,5-Triaz
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Quan Li; Jing-Dan Hu; Ke-Qing Zhao
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Article
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2007
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John Wiley and Sons
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English
⚖ 165 KB
The 1,3,5-triazine-water hydrogen bonding interactions have been investigated using the density functional theory B3LYP method and 6-31++G\*\* basis, obtaining one, two and seven energy minima of the ground states for the 1,3,5-triazine-water, 1,3,5-triazine-(water) 2 and 1,3,5-triazine-(water) 3 co