Theory and computation of nuclear shielding DOI
Teobald Kupka

Royal Society of Chemistry eBooks, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 23

Published: Nov. 15, 2024

Coupled Cluster approach with singles and doubles perturbatively included triples, CCSD(T) is still too expensive to model NMR parameters of middle larger size molecules. Some calculations are additionally improved by inclusion ro-vibrational (ZPVC), temperature (TC) or relativistic corrections the results non-relativistic computations. The progress in theoretical methodology software will also be briefly mentioned.

Language: Английский

A comprehensive investigation of the synthesis, spectral, DFT, and optical properties of a novel oxadiazolyl-pyrano[3,2-c]quinoline for photosensor applications DOI
A.A.M. Farag,

N. Roushdy,

Al‐Shimaa Badran

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1318, P. 139387 - 139387

Published: July 22, 2024

Language: Английский

Citations

4
Synthesis and Multifaceted Exploration of Dibenzoxepinones: In-Vitro Antimicrobial and Ct-Dna Binding, Dft/Td-Dft, Molecular Docking and Simulation Studies DOI
Leena Khanna,

Shilpa Yadav,

Mansi Panghal

et al.

Published: Jan. 1, 2025

The present study involves the synthesis of ten novel derivatives dibenzoxepine-11-one and extensively characterized by 1H 13C-NMR, FTIR, HRMS spectroscopic techniques. DFT includes geometrical vibrational analysis to observe best conformation lead compound as well different vibrations. TD-DFT method was used electronic transitions in UV spectrum compound. Molecular docking with PDB ID: IKZN for E. coli, 1IYL C. albicans, DNA dodecamer (PDB IBNA) also done all showed good binding interactions. MD Simulation 50 ns performed best-docked 7a. Further, an in-vitro antimicrobial 7a evaluated against bacterial fungal strains B. subtilis, albicans. Wherein, taken at µg concentration, shows a maximum zone inhibition diameters 17 mm 18 both strain, comparable drugs Ampicillin Fluconazole. UV-vis adsorption Fluorescence quenching experiments were ct-DNA, indicating groove interaction. Compound Kb value 3.61 × 105 M-1 Gibbs free energy -31.70 kJ/mol.

Language: Английский

Citations

0
Structure–property relationship of an organic crystal (E)-3-(4-(dimethylamino)phenyl)-1-(4-(methylthio)phenyl)prop-2-en-1-one through linear, nonlinear optical, molecular docking, and DFT investigations for optoelectronic applications DOI

D. Sateesha,

Sampath Chinnam, Guddekoppa S. Ananthnag

et al.

Journal of Materials Science Materials in Electronics, Journal Year: 2025, Volume and Issue: 36(8)

Published: March 1, 2025

Language: Английский

Citations

0
Degree–based topological indices, NMR chemical shifts, chemical reactivity, molecular dynamics and DFT analysis of 1,4-Methanoazulene-9-methanol, Decahydro-4,8,8-trimethyl-, [1S-(1α,3aβ,4α,8aβ,9R)] DOI

Jeffrin Ja Laura,

P. Rajesh,

M. Kesavan

et al.

Biophysical Chemistry, Journal Year: 2025, Volume and Issue: 322, P. 107442 - 107442

Published: April 9, 2025

Language: Английский

Citations

0
Advanced Study of Structural and Optical Characteristics of Nanocrystalline Coomassie Brilliant Blue G-250 for Optoelectronic Device Optimization DOI
M. S. Moqbel, A.H. Ammar, Al‐Shimaa Badran

et al.

Optik, Journal Year: 2024, Volume and Issue: unknown, P. 172147 - 172147

Published: Nov. 1, 2024

Language: Английский

Citations

2
Theory and computation of nuclear shielding DOI
Teobald Kupka

Royal Society of Chemistry eBooks, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 23

Published: Nov. 15, 2024

Coupled Cluster approach with singles and doubles perturbatively included triples, CCSD(T) is still too expensive to model NMR parameters of middle larger size molecules. Some calculations are additionally improved by inclusion ro-vibrational (ZPVC), temperature (TC) or relativistic corrections the results non-relativistic computations. The progress in theoretical methodology software will also be briefly mentioned.

Language: Английский

Citations

1