[Published online Journal of Computer Chemistry, Japan Vol.24, 90-91, by J-STAGE]
<Title:> 積層タイプが異なるサリチリデンアニリン結晶の相対安定性におけるハロゲン置換基効果
<Author(s):> WU Hao, 鯉渕 領, 吉川 功, 北條 博彦
<Corresponding author E-Mill:> houjou(at)iis.u-tokyo.ac.jp
<Abstract:> Halogen substitution of N-salicylideneaniline (SA) molecules enables the modulation of intermolecular interaction modes, thereby allowing control over the structure of polytypic crystals with different stacking sequences. In crystals of halogen-substituted SA containing I or Br, type-II halogen bonding was observed in both I/I and Br/Br interlayer interfaces, while the symmetry of atomic arrangements at the stacking interfaces differed. Accordingly, we defined the Br/Br interlayer structure with C2 axis as type-IIa, and the I/I interlayer structure with 21 screw axis as type-IIb. In this study, we examined the relationship between halogen species and the stability of stacking interface structures for a polytype library of dihalogen-substituted SA using DFT calculations.
<Keywords:> KeywordCrystal polytypes, DFT calculation, Halogen interactions, Interlayer structural analysis
<URL:> https://www.jstage.jst.go.jp/article/jccj/24/3/24_2025-0016/_article/-char/ja/
<Title:> 積層タイプが異なるサリチリデンアニリン結晶の相対安定性におけるハロゲン置換基効果
<Author(s):> WU Hao, 鯉渕 領, 吉川 功, 北條 博彦
<Corresponding author E-Mill:> houjou(at)iis.u-tokyo.ac.jp
<Abstract:> Halogen substitution of N-salicylideneaniline (SA) molecules enables the modulation of intermolecular interaction modes, thereby allowing control over the structure of polytypic crystals with different stacking sequences. In crystals of halogen-substituted SA containing I or Br, type-II halogen bonding was observed in both I/I and Br/Br interlayer interfaces, while the symmetry of atomic arrangements at the stacking interfaces differed. Accordingly, we defined the Br/Br interlayer structure with C2 axis as type-IIa, and the I/I interlayer structure with 21 screw axis as type-IIb. In this study, we examined the relationship between halogen species and the stability of stacking interface structures for a polytype library of dihalogen-substituted SA using DFT calculations.
<Keywords:> KeywordCrystal polytypes, DFT calculation, Halogen interactions, Interlayer structural analysis
<URL:> https://www.jstage.jst.go.jp/article/jccj/24/3/24_2025-0016/_article/-char/ja/
