Single crystal structure, Hirshfeld surface analysis and DFT studies on 2‑bromo-4‑chloro-6-[(2‑hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone

Tarun Kumar Pal*, Subrata Paul, Jewel Hossen, Ashraful Alam, Chanmiya Sheikh*, Arkajyoti Paul, Ryuta Miyatake

*この論文の責任著者

研究成果: ジャーナルへの寄稿学術論文査読

5 被引用数 (Scopus)

抄録

A new crystal compound, 2‑bromo-4‑chloro-6-[(2‑hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone (Compound 1) was experimentally characterized by infrared, UV–Visible spectroscopy and single crystal X-ray diffraction technique. We report herein the synthesis, characterization of single crystal structure, DFT, natural bond orbital, linear and nonlinear optical properties studies of compound 1. The experimental data of UV–Visible, IR and X-ray and calculated data obtained from TD-DFT and DFT methods were compared and discussed in detail. The UV–Visible, IR and X-ray data revealed that the studied compound exists as keto-amine form. Compound 1 was crystallized in the monoclinic crystal system in the space group C2/c (#15) with chemical formula C14H11BrClNO2. The crystal geometry of compound 1 was stabilized by hydrogen bond and weak π–π interactions. The 97.58% Lewis structure and 2.42% non-Lewis structure were found in the studied molecular system.

本文言語英語
論文番号129397
ジャーナルJournal of Molecular Structure
1226
DOI
出版ステータス出版済み - 2021/02/15

ASJC Scopus 主題領域

  • 分析化学
  • 分光学
  • 有機化学
  • 無機化学

フィンガープリント

「Single crystal structure, Hirshfeld surface analysis and DFT studies on 2‑bromo-4‑chloro-6-[(2‑hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル