TY - JOUR
T1 - Single crystal structure, Hirshfeld surface analysis and DFT studies on 2‑bromo-4‑chloro-6-[(2‑hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone
AU - Pal, Tarun Kumar
AU - Paul, Subrata
AU - Hossen, Jewel
AU - Alam, Ashraful
AU - Sheikh, Chanmiya
AU - Paul, Arkajyoti
AU - Miyatake, Ryuta
N1 - Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2021/2/15
Y1 - 2021/2/15
N2 - 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.
AB - 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.
KW - Hirshfeld surface analysis
KW - Lewis structure
KW - Monoclinic crystal
KW - Single crystal X-ray
UR - http://www.scopus.com/inward/record.url?scp=85092097515&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2020.129397
DO - 10.1016/j.molstruc.2020.129397
M3 - 学術論文
AN - SCOPUS:85092097515
SN - 0022-2860
VL - 1226
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
M1 - 129397
ER -