Synthesis, spectral characterization and biological evaluations with DFT analysis on molecular geometry and NLO of 1,4,7,10-tetraazacyclotetradecane-11,14-dione

Remiya, J. P.; Sikha, T. S.; Shyni, B.; Anitha, L.; Lakshmi, C.; Jayasree, Elambalassery G.

doi:10.1016/j.jics.2021.100132

Cited by 9 publications

(2 citation statements)

References 53 publications

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“…The total dipole moment was determined using the implementation of DFT with the WB97XD functional and the cc-pVDZ basis set. It is noteworthy that the values of the title molecule are 3.72 times greater than those of urea [ 50 ]. Specifically, the titled compound values are measured using the WB97XD/cc-pVDZ method.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, solvent role, absorption and emission studies of cytosine derivative

Elangovan,

Arumugam,

Almansour

et al. 2024

Heliyon

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Section: Resultsmentioning

confidence: 99%

Synthesis, solvent role, absorption and emission studies of cytosine derivative

Elangovan,

Arumugam,

Almansour

et al. 2024

Heliyon

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“…The molecules hyperpolarizability, chromophore density, and non-centrosymmetric order of individual organic chromophores all affect the macroscopic NLO activity of organic materials [25,26]. Calculating the molecule's the nonlinear optical properties, using B3LYP method under SDD and 6-311G (d,p) basis sets, total static dipole moment μ, dipole moment μi component, mean polarization α, αij polarization anisotropy and first order hyperpolarizability βijk anisotropy have been calculated and the values have been presented in both atomic and electrostatic units in Table 3.…”

Section: Non-linear Optical Properties (Nlo)mentioning

confidence: 99%

DFT Calculations and Molecular Docking Study in 6-(2”-Pyrrolidinone-5”-Yl)-(-) Epicatechin Molecule From Flavonoids

BAĞLAN>

Yıldıko

GÖREN>

2023

Eskişehir Teknik Üniversitesi Bilim Ve Teknoloji Dergisi B - Teorik Bilimler

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The 6-311G(d,p) and SDD basis sets have been used to calculate the vibration frequencies, and the DFT/B3LYP approach was used to optimize the structure. The energy gap of the molecule has been calculated using the lowest unoccupied molecular orbital (LUMO) with the highest occupied molecular orbital (HOMO). The stability and charge delocalization of the Title molecule have been investigated using natural bond orbital (NBO) analysis. The dipole moment, polarizability, and first-order hyperpolarizability, as well as the molecular electrostatic potentially (MEP) and thermodynamic features, have been used to compute the nonlinear optical (NLO) behavior of the title molecule. The Schrödinger program was used to conduct molecular docking works to determine information about the interactions between the AChE and BChE enzymes and the chemical. In addition, a molecular docking study was analyzed for compounds PEP with AChE and BChE synthase binding protenins (PDB:4M0E) and (PDB:6SAM) using the Discovery Studio 2021 Client program. Compound AChE showed -7.105 kcal/mol while compounds BChE showed a inding score of -7.784 kcal/mol.

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