Spectroscopic (FT-IR, FT-Raman, UV–Vis and NMR) and computational (DFT, MESP, NBO, NCI, LOL, ELF, RDG and QTAIM) profiling of 5‑chloro-2‑hydroxy-3 …
AR Kumar, L Ilavarasan, GPS Mol, S Selvaraj… - Journal of Molecular …, 2024 - Elsevier
In this study, the benzaldehyde derivative 5-chloro-2-hydroxy-3-methoxybenzaldehyde
(5C2H3MB) was characterized using spectroscopic techniques. Geometric parameters and …
(5C2H3MB) was characterized using spectroscopic techniques. Geometric parameters and …
Microwave prompted solvent-free synthesis of new series of heterocyclic tagged 7-arylidene indanone hybrids and their computational, antifungal, antioxidant, and …
VA Adole, RA More, BS Jagdale, TB Pawar… - Bioorganic …, 2021 - Elsevier
In this study, we report the expeditious synthesis of ten new antifungal and antioxidant
agents containing heterocyclic linked 7-arylidene indanone moiety. The solvent-free …
agents containing heterocyclic linked 7-arylidene indanone moiety. The solvent-free …
Structural, spectroscopic and electronic properties of 4-bromo-5-fluoro-2-((3-nitrophenylimino) methyl) phenol Schiff-base molecule: Experimental and theoretical …
A new Schiff-base 4-bromo-5-fluoro-2-((3-nitrophenylimino) methyl) phenol compound was
synthesized and characterized using FT-IR, UV-Vis, NMR and single-crystal X-ray diffraction …
synthesized and characterized using FT-IR, UV-Vis, NMR and single-crystal X-ray diffraction …
Theoretical and experimental study of infrared spectral data of 2-bromo-4-chlorobenzaldehyde
C Parlak, P Ramasami - SN Applied Sciences, 2020 - Springer
Infrared (IR) spectroscopy is one of the most common spectroscopic techniques and serves
as an effective tool for characterizing compound and solvent interactions. In this research …
as an effective tool for characterizing compound and solvent interactions. In this research …
Hydroxyl-functionalized microporous polymer membranes with tunable para position substituent benzaldehydes for gas separation
We report hydroxyl-functionalized microporous polymers with tunable benzaldehyde groups
for gas separation membranes. These polymers were synthesized via acid-catalyzed Friedel …
for gas separation membranes. These polymers were synthesized via acid-catalyzed Friedel …
Conformational analysis of halobenzaldehydes: A theoretical and spectroscopic study
D da SM Fernandes, A de FS Lago, SS Thomasi… - Journal of Molecular …, 2021 - Elsevier
Rotation of the formyl group in halobenzaldehydes (halo= F, Cl, and Br) has been studied
through high-level density functional theory (DFT) calculations and natural bond orbital …
through high-level density functional theory (DFT) calculations and natural bond orbital …
Vibrational spectra, DFT calculations, conformational stabilities and assignments of the fundamentals of the 1-butylpiperazine
Abstract FT-IR and FT-Raman spectra of 1-butylpiperazine (1bpa) were experimentally
recorded in the region of 4000-10 cm− 1 and 4000-100 cm− 1, respectively. The optimized …
recorded in the region of 4000-10 cm− 1 and 4000-100 cm− 1, respectively. The optimized …
Effects of isomerization and concentration on the surface plasmon induced intermolecular hydrogen bonds enhancement of fluorobromobenzaldehydes
J Li, J Wang, M Zhang, P Song, X Li - Chemical Physics Letters, 2019 - Elsevier
The surface plasmon facilitated intermolecular hydrogen bonds enhancement of
fluorobromobenzaldehyde (F-BB) isomers on Ag nanoparticles have been investigated by …
fluorobromobenzaldehyde (F-BB) isomers on Ag nanoparticles have been investigated by …
Molecular, vibrational and electronic structure of 4-bromo-2-halogenobenzaldehydes: halogen and solvent effects
The halogen and solvent effects on the structure of 4-bromo-2-halogenobenzaldehydes
[C7H4BrXO; X= F (BFB), Cl (BCB) or Br (BBB)] were investigated by the density functional …
[C7H4BrXO; X= F (BFB), Cl (BCB) or Br (BBB)] were investigated by the density functional …
Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations
Abstract Conformers of 3-halogenobenzaldehydes (3HB, halogen atom: F [3FB], Cl [3CB]
and Br [3BB]) in the gas phase and solutions were studied using density functional theory …
and Br [3BB]) in the gas phase and solutions were studied using density functional theory …