NBO, conformational, NLO, HOMO–LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods

S Xavier, S Periandy, S Ramalingam - Spectrochimica Acta Part A …, 2015‏ - Elsevier
In this study, FT-IR, FT-Raman, NMR and UV spectra of 1-phenyl-1-propanol, an
intermediate of anti-depressant drug fluoxetine, has been investigated. The theoretical …

Spectroscopic, structural and molecular docking studies on N, N-dimethyl-2-[6-methyl-2-(4-methylphenyl) imidazo [1, 2-a] pyridin-3-yl] acetamide

A Ram Kumar, N Kanagathara - Physical Chemistry Research, 2024‏ - physchemres.org
With the help of quantum computational methods, the current study aims to analyze the
geometric as well as spectroscopic studies on N, N-dimethyl-2-[6-methyl-2-(4-methylphenyl) …

Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation on 1-phenyl-2-nitropropene by quantum computational calculations

S Xavier, S Periandy - Spectrochimica Acta Part A: Molecular and …, 2015‏ - Elsevier
In this paper, the spectral analysis of 1-phenyl-2-nitropropene is carried out using the FTIR,
FT Raman, FT NMR and UV–Vis spectra of the compound with the help of quantum …

Magnetite/ceria-based composites for effective adsorption of pharmaceuticals and pesticides in water

J Ederer, P Ryšánek, Ľ Vrtoch, V Neubertová… - Journal of Water …, 2024‏ - Elsevier
Contamination of water sources by pharmaceuticals and agricultural pollutants has become
an urgent environmental issue. A magnetic cerium oxide composite (FeCe oxides) was …

The Co (II), Ni (II) and Cu (II) complexes with herbicide 2, 4-dichlorophenoxyacetic acid–Synthesis and structural studies

A Drzewiecka-Antonik, W Ferenc, A Wolska… - Chemical Physics …, 2017‏ - Elsevier
Abstract The Co (II), Ni (II) and Cu (II) complexes with herbicide 2, 4–dichlorophenoxyacetic
acid (2, 4-D) were synthesized and structurally characterized. The geometry of metal-ligand …

Effect of surface, structural and textural properties of graphenic materials over cooperative and synergetic adsorptions of two chloroaromatic compounds from aqueous …

A Esteban-Arranz, D Compte-Tordesillas… - Catalysis Today, 2018‏ - Elsevier
Graphenic materials have been recently applied for adsorption processes due to their high
efficiency and their easy capability of surface modification. In the present study two different …

[HTML][HTML] Influence of Sample Preparation on SERS Signal

I Bianchi-Carvalho, MJS Oliveira, CS Martin… - Chemosensors, 2025‏ - mdpi.com
Carbendazim (MBC), a commonly used fungicide from the benzimidazole group, was
applied in this study as a probe molecule to understand the influence of sample preparation …

[HTML][HTML] 2, 4-Dichlorophenoxyacetic Acid in the Gas and Crystal Phases and Its Intercalation in Montmorillonite—An Experimental and Theoretical Study

CI Sainz-Díaz, NL Jorge, JM Romero, A Grand… - Molecules, 2025‏ - mdpi.com
Many properties of 2, 4-dichlorophenoxyacetic acid (2, 4-D) depend on its molecular
environment, such as whether it is an isolated molecule, a dimer, or in a crystalline state …

Spectroscopic (FT-IR, FT-Raman, FT-NMR and UV–Vis) investigation on benzil dioxime using quantum computational methods

D Bakkiyaraj, S Periandy, S Xavier - Journal of Molecular Structure, 2016‏ - Elsevier
The spectral analysis of benzil dioxime is carried out using the FTIR, FT Raman, FT NMR
and UV–Vis spectra of the compound with the help of quantum computations by density …

Analysis of the molecular structure and vibrational spectra of the indole based analgesic drug indomethacin

HM Badawi, W Förner - Spectrochimica Acta Part A: Molecular and …, 2014‏ - Elsevier
The stability of the syn and anti structures of the non-steroidal anti-inflammatory drug
indomethacin were investigated by the DFT-B3LYP and ab initio MP2 calculations with the 6 …