[HTML][HTML] Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method
A Ramalingam, S Sambandam, M Medimagh… - Journal of King Saud …, 2021 - Elsevier
In this work, experimental spectroscopic and theoretical methods as quantum chemical
calculation were performed for 3-chloro-r (2), c (6)-bis (4-fluorophenyl)-3-methylpiperidin-4 …
calculation were performed for 3-chloro-r (2), c (6)-bis (4-fluorophenyl)-3-methylpiperidin-4 …
[HTML][HTML] Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study
In this work we report spectroscopic characterization and reactivity study by density
functional theory (DFT) and molecular dynamics (MD) simulations of two quinoline …
functional theory (DFT) and molecular dynamics (MD) simulations of two quinoline …
Fouling mechanism of hydrophobic polytetrafluoroethylene (PTFE) membrane by differently charged organics during direct contact membrane distillation (DCMD) …
C Liu, L Chen, L Zhu - Journal of Membrane Science, 2018 - Elsevier
The growing attention to membrane distillation (MD) processes from various disciplines
raises the demand for systematic research on MD membrane fouling. This study investigates …
raises the demand for systematic research on MD membrane fouling. This study investigates …
Theoretical studies on the structure and various physico-chemical and biological properties of a terphenyl derivative with immense anti-protozoan activity
Theoretical calculations at the B3LYP/CC-pVDZ level were used to find the IR, Raman, VCD,
and various molecular properties of a terphenyl derivative. Experimental and theoretical …
and various molecular properties of a terphenyl derivative. Experimental and theoretical …
Molecular structure, spectral (FT-IR, FT-Raman, Uv-Vis, and fluorescent) properties and quantum chemical analyses of azomethine derivative of 4-aminoantipyrine
MS Alam, DU Lee - Journal of Molecular Structure, 2021 - Elsevier
A detail of the theoretical study on the molecular geometry and the infrared vibrational
frequency assignments of (E)-4-(2-methoxybenzylideneamino)-1, 5-dimethyl-2-phenyl-1H …
frequency assignments of (E)-4-(2-methoxybenzylideneamino)-1, 5-dimethyl-2-phenyl-1H …
FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2, 6-diphenylpiperidin-4-one: DFT method
FT-Raman and FT-IR spectra were recorded for 3-pentyl-2, 6-diphenylpiperidin-4-one
(PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies …
(PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies …
Molecular structure, FT-IR, NBO, HOMO and LUMO, MEP and first order hyperpolarizability of (2E)-1-(2, 4-Dichlorophenyl)-3-(3, 4, 5-trimethoxyphenyl) prop-2-en-1 …
Abstract (2E)-1-(2, 4-Dichlorophenyl)-3-(3, 4, 5-trimethoxyphenyl) prop-2-en-1-one is
synthesized by using 2, 4-dichloroacetophenone and 3, 4, 5-trimethoxybenzaldehyde in …
synthesized by using 2, 4-dichloroacetophenone and 3, 4, 5-trimethoxybenzaldehyde in …
FT-IR, FT-Raman and DFT calculations of 4-chloro-2-(3, 4-dichlorophenylcarbamoyl) phenyl acetate
VS Madhavan, HT Varghese, S Mathew… - … Acta Part A: Molecular …, 2009 - Elsevier
FT-IR and FT-Raman spectra of 4-chloro-2-(3, 4-dichlorophenylcarbamoyl) phenyl acetate
were recorded and analyzed. Synthesis and elemental analysis are also reported. The …
were recorded and analyzed. Synthesis and elemental analysis are also reported. The …
IR, Raman and SERS spectra of 2-(methoxycarbonylmethylsulfanyl)-3, 5-dinitrobenzene carboxylic acid
A Raj, K Raju, HT Varghese, CM Granadeiro… - Journal of the Brazilian …, 2009 - SciELO Brasil
2-(Methoxycarbonylmethylsulfanyl)-3, 5-dinitrobenzenecarboxylic acid was prepared by
nucleophilic substitution. FT-IR and FT-Raman spectra of 2-(methoxycarbonylmethylsulfanyl …
nucleophilic substitution. FT-IR and FT-Raman spectra of 2-(methoxycarbonylmethylsulfanyl …
Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations
B Sureshkumar, YS Mary, KS Resmi… - Journal of Molecular …, 2018 - Elsevier
Abstract Two 8-hydroxyquinoline derivatives, 5, 7-dichloro-8-hydroxyquinoline (57DC8HQ)
and 5-chloro-7-iodo-8-hydroxy quinoline (5CL7I8HQ) have been investigated in details by …
and 5-chloro-7-iodo-8-hydroxy quinoline (5CL7I8HQ) have been investigated in details by …