Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N …
In this research, we have compared theoretical and experimental results such as the
molecular structure, vibration frequencies, UV-Vis, chemical shift values of 1 H and 13 C …
molecular structure, vibration frequencies, UV-Vis, chemical shift values of 1 H and 13 C …
Microwave assisted synthesis, vibrational spectra, Hirshfeld surface and interaction energy, DFT, topology, in silico ADMET and molecular docking studies of 1, 2-bis …
R Subramaniyan, R Ramarajan, A Ramalingam… - Journal of Molecular …, 2023 - Elsevier
The aim of this research is to synthesize symmetric azine using microwave irradiation. The
symmetrical azine, 1, 2-bis (4-methoxybenzylidene) hydrazine (abbreviated as B4MbH) was …
symmetrical azine, 1, 2-bis (4-methoxybenzylidene) hydrazine (abbreviated as B4MbH) was …
Computational study of inclusion complex of l-Glutamine/beta-Cycldextrin: Electronic and intermolecular interactions investigations
Density functional theory (DFT) calculations at the B97-D3/6-31G (d) level are performed to
investigate the inclusion complex of l-Glutamine/β–Cyclodextrin. The results indicate, the …
investigate the inclusion complex of l-Glutamine/β–Cyclodextrin. The results indicate, the …
Synthesis, vibrational spectra, Hirshfeld surface analysis, DFT calculations, and in silico ADMET study of 3-(2-chloroethyl)-2, 6-bis (4-fluorophenyl) piperidin-4-one: a …
A Ramalingam, AR Guerroudj, S Sambandam… - Journal of Molecular …, 2022 - Elsevier
This study included experimental analysis, FT-Raman, FT-IR, UV-Vis and NMR with
theoretical investigations of 3-(2-chloroethyl)-2, 6-bis (p-fluorophenyl) piperidin-4-one …
theoretical investigations of 3-(2-chloroethyl)-2, 6-bis (p-fluorophenyl) piperidin-4-one …
[HTML][HTML] Exploration the effect of selenophene moiety and benzothiophene based acceptors on optical nonlinearity of D–π–A based heterocyclic organic compounds …
I Shafiq, M Khalid, AAC Braga, Z Tariq… - Journal of Molecular …, 2024 - Elsevier
Currently, fullerene-free organic chromophores find widespread use in the endeavor to
enhance the efficacy of NLO materials. Considering the significance of NF organic systems …
enhance the efficacy of NLO materials. Considering the significance of NF organic systems …
Construction and evaluation of chemical structure model of Huolinhe lignite using molecular modeling
F Xu, S Pan, C Liu, D Zhao, H Liu, Q Wang, Y Liu - RSC advances, 2017 - pubs.rsc.org
Molecular model construction plays an important role in gaining insight into the thermal
conversion process and reaction mechanism of lignite. Based on element analysis, solid …
conversion process and reaction mechanism of lignite. Based on element analysis, solid …
Effect of different end-capped donor moieties on non-fullerenes based non-covalently fused-ring derivatives for achieving high-performance NLO properties
A series of derivatives (DOCD2–DOCD6) with D–π–A configuration was designed by
substituting various efficient donor moieties via the structural tailoring of o-DOC6-2F …
substituting various efficient donor moieties via the structural tailoring of o-DOC6-2F …
New Organic–Inorganic Salt Based on Fluconazole Drug: TD-DFT Benchmark and Computational Insights into Halogen Substitution
H Ferjani, R Bechaieb, M Alshammari… - International Journal of …, 2022 - mdpi.com
In this study, we report the synthesis of a new organic–inorganic molecular salt of the
clinically used antifungal drug fluconazole,(H2Fluconazole). SnCl6. 2H2O. By detailed …
clinically used antifungal drug fluconazole,(H2Fluconazole). SnCl6. 2H2O. By detailed …
Interactions in inclusion complex of β-cyclodextrin/l-Metheonine: DFT computational studies
In the present work, the host–guest complexation between l-Metheonine/β-Cyclodextrin was
investigated using the DFT/B97-D3/6-31G (d) level of the theory. The results obtained clearly …
investigated using the DFT/B97-D3/6-31G (d) level of the theory. The results obtained clearly …
Spectroscopic characterization and quantum chemical computations of the 5-(4-pyridyl)-1H-1,2,4-triazole-3-thiol molecule
The Fourier transform infrared, laser-Raman, proton and carbon-13 nuclear magnetic
resonance chemical shifts, and Ultraviolet (UV)-Visible spectra of the 5-(4-pyridyl)-1 H-1, 2, 4 …
resonance chemical shifts, and Ultraviolet (UV)-Visible spectra of the 5-(4-pyridyl)-1 H-1, 2, 4 …