“…Red colour represents refers to high ELF value (0.8–1) and blue denotes the low ELF values while values that lie in the intermediate region are marked by green colour. ELF gives sensitive information on electron localization by determining additional local kinetic energy that results from Pauli repulsion [ 41 ]. The ELF representation for 2BMN is shown in Figure 5 .…”
Section: Resultsmentioning
confidence: 99%
“…Bonds between the carbon atoms of ring structure are in red areas. This was as the sp orbital of carbon overlapped with the s orbital of the hydrogen [ 41 ]. Figure 5 Electron Localization Function mapping for 2-bromo-6-methoxynapthelene.…”
The vibrational, electronic and charge transfer studies on 2-bromo-6-methoxynaphthalene (2BMN) were done using DFT method with B3LYP/6-311þþG(d,p) theory using GAUSSIAN 09W software. Theoretical and experimental investigations on FT-IR and FT Raman were executed on 2BMN. The calculated vibrational wavenumbers were scaled using suitable scaling factors and vibrational assignments were done to all modes of vibrations using Potential Energy Distribution (PED). Frontier Molecular Orbitals were calculated using TD-DFT method and the HOMO-LUMO energy gap was also obtained. Other electronic properties and global parameters for 2BMN were found using the HOMO-LUMO energy values. An energy gap of 4.208 eV shows the stability of the molecule. The reactive sites were predicted using Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF) and Fukui calculations. Hence all electrophilic sites and nucleophilic areas of the molecule were determined. The delocalization of electron density was studied using NBO calculations. The intramolecular transitions and stability of structure were explained using in detail using the former. As the compound satisfies drug-like properties and has a softness value (indicating its less toxic nature), it may be used as a pharmaceutical product. Molecular docking studies were made and the protein-ligand binding properties were discussed. It was found out that title compound exhibits anti-cancer activities. The low binding energy predicts that the compound may be modified as a drug for treating Cancer.
“…Red colour represents refers to high ELF value (0.8–1) and blue denotes the low ELF values while values that lie in the intermediate region are marked by green colour. ELF gives sensitive information on electron localization by determining additional local kinetic energy that results from Pauli repulsion [ 41 ]. The ELF representation for 2BMN is shown in Figure 5 .…”
Section: Resultsmentioning
confidence: 99%
“…Bonds between the carbon atoms of ring structure are in red areas. This was as the sp orbital of carbon overlapped with the s orbital of the hydrogen [ 41 ]. Figure 5 Electron Localization Function mapping for 2-bromo-6-methoxynapthelene.…”
The vibrational, electronic and charge transfer studies on 2-bromo-6-methoxynaphthalene (2BMN) were done using DFT method with B3LYP/6-311þþG(d,p) theory using GAUSSIAN 09W software. Theoretical and experimental investigations on FT-IR and FT Raman were executed on 2BMN. The calculated vibrational wavenumbers were scaled using suitable scaling factors and vibrational assignments were done to all modes of vibrations using Potential Energy Distribution (PED). Frontier Molecular Orbitals were calculated using TD-DFT method and the HOMO-LUMO energy gap was also obtained. Other electronic properties and global parameters for 2BMN were found using the HOMO-LUMO energy values. An energy gap of 4.208 eV shows the stability of the molecule. The reactive sites were predicted using Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF) and Fukui calculations. Hence all electrophilic sites and nucleophilic areas of the molecule were determined. The delocalization of electron density was studied using NBO calculations. The intramolecular transitions and stability of structure were explained using in detail using the former. As the compound satisfies drug-like properties and has a softness value (indicating its less toxic nature), it may be used as a pharmaceutical product. Molecular docking studies were made and the protein-ligand binding properties were discussed. It was found out that title compound exhibits anti-cancer activities. The low binding energy predicts that the compound may be modified as a drug for treating Cancer.
“…Nonlinear optics play an important role in current global research, as NLO active materials find applications in telecommunications, potential applications in modern communication technologies, optical signal processing and data storage [24].…”
Section: Non Linear Optical Properties (Nlo)mentioning
confidence: 99%
“…Which is a prototype molecule useful for the NLO application. The values of dipole moment, polarizability and first hyperpolarizability of Urea used in the study of the properties of NLO materials (µ, <α> and β of Urea are 3.8851 Debye, 5.047709x10 -24 esu and 780.324x10 -33 esu respectivelly) [24][25][26]. We observed the lowest value of dipole moment of BEDT-TTF this value is equal to 1.4128D and the lowest value of first order hyperpolarizability, so BEDT-TTF neutral is not good candidate for NLO properties which justifies what we said above.…”
Section: Non Linear Optical Properties (Nlo)mentioning
confidence: 99%
“…Energy gap is the difference between LUMO (lowest unoccupied molecular orbital) and HOMO (highest occupied molecular orbital). This parameter is very important for explain the stability and the reactivity of structure [24][25][26][27]. Table3 gives details of HOMO and LUMO and other related parameters.…”
In this study, the RHF and B3LYP methods with cc-pVDZ basis set have been used to investigate the non-linear optical (NLO), electronic, optoelectronic and thermodynamic properties of bis (ethylenedithio) tetrathiafulvalene and its chlorine and bromine derivatives. The results show that the undoped molecule denoted BEDT-TTF or ET (Eg =3.88 eV) and its derivatives are semi-conductors materials. However, one of them, Br4ET molecule doped with bromine, considerably improves its energy band gap Eg =2.88 eV is less than 3 eV, which makes more ineresting electronic properties. Some parameters such as dipole moment, average polarizability and first order hyperpolarizability have been calculated. In order to compare the results of molecules and with those of Urea, we have computed first molecular hyperpolarizability ꞵ, doped structures (ET chlorinated and brominated) find applications in telecommunication, in modern communication technology and data storage as NLO active materials. Moreover, the chemical potential, ionization potential, electron affinity, electronegativity, global hardness, softness, refractive index, dielectric constant, electric field and electric susceptibility have also been determined. The results show that there is a good electronic transfer within the doped molecules and could have potential applications as semiconductor components, photovoltaic and photonic devices. Finally thermodynamic properties have been also computed.
In this work, Al cation was gradually replaced by FeIII in the composition of Layered Double Hydroxides (LDH) and systematically investigated for LDH application as drug carriers, ultimate aiming to improve their biointegration. The incorporation of FeIII into LDH layers, as well the intercalation of organic anions in the iron‐based materials, is challenging. Several studies approach the intercalation of non‐steroidal anti‐inflammatory drugs such as anionic naproxen (NAP) into Al‐LDH. Thus, NAP was applied here as a model drug for the study of compositional and structural aspects of novel FeIII‐LDH carriers envisaging to shed light on the intercalation of other carboxylate drugs into these materials. LDH of general [M2FeyAl(1‐y)(OH)6]An− compositions (MII=Mg or Zn; An−=anion of charge n) were investigated using two synthetic methods for NAP intercalation. Full X‐ray diffraction profile refinement and a crystal‐geometrical reasoning were used to strengthen the results interpretation. Unlike coprecipitation, in which probably NAP complexation with FeIII hinders LDH‐NAP self‐assembling, topotactic ion exchange demonstrated to be a potential approach.
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