Shedding Light on the Optical and Nonlinear Optical Properties of Super-Alkali Doped Borophene

2021 ◽  
Author(s):  
Muhammad Hussnain ◽  
Rao Aqil Shehzad ◽  
Shabbir Muhammad ◽  
javed iqbal ◽  
Abdullah G. Al-Sehemi ◽  
...  
Keyword(s):  
Band Gap ◽  
Figure Of Merit ◽  
Nonlinear Optical ◽  
Molecular Electrostatic Potential ◽  
Band Gap Energy ◽  
Potential Surfaces ◽  
Charge Analysis ◽  
High Figure ◽  
Homo Lumo ◽  
Orbital Analysis

Abstract The present investigation highlights the 2-dimentional design of several interesting super alkali doped borophene derivatives for efficient nonlinear optical (NLO). Borophene (B36) and super alkali units (Li3O) whose combining effects and resulting NLO responses have been evaluated by orienting super-alkali clusters at various sites such as a hub, rim, and bridged around the B36 molecule. The charge analysis is characterized by frontier and natural bond orbital analysis, narrowed HOMO-LUMO band gap, better intramolecular charge transfers. Molecular electrostatic potential surfaces demonstrate enhanced optoelectronic features of these complexes that are viable owing to Li3O adsorption. Singly doped and doubly doped complexes have been considered and their NLO properties have been calculated. Band gap energy reduces about three times when doped with two Li3O. A considerably high figure of merit, first hyperpolarizability (bo) values up to five digits 10611 a. u. for complex A proved that these systems can be utilized as promising candidates in various NLO applications.

scholarly journals On the molecular modeling analyses of sodium carboxymethyl cellulose treated with acetic acid

2019 ◽  
Vol 8 (2) ◽  
pp. 553-557 ◽  
Keyword(s):  
Acetic Acid ◽  
Band Gap ◽  
Carboxymethyl Cellulose ◽  
Density Functional ◽  
Band Gap Energy ◽  
Sodium Carboxymethyl Cellulose ◽  
Functional Theory ◽  
Gap Energy ◽  
Model Molecule ◽  
Homo Lumo

Model molecules for sodium carboxymethyl cellulose (Na-CMC) (monomer), glycerol, acetic acid and Na-CMC-glycerol-acetic acid are optimized with Density Functional Theory (DFT) at B3LYP/3-21G*. For the optimized models, total dipole moment (TDM), the highest occupied and lowest unoccupied molecular orbitals (HOMO/LUMO band gap energy), and molecular electrostatic potentials (ESP) are calculated at the same method to give an explanation for the possibility of using Na-CMC-Glycerol-acetic acid model molecule in electrochemical devices, gas sensors and batteries. As a result of the substitution of Na-CMC with glycerol, TDM increased from 7.7141 Debye to 22.4942 Debye which is approximately equal to three times that of Na-CMC. However, HOMO/LUMO band gap energy decreased from 0.9040 eV to 0.5072 eV. After the addition of acetic acid to Na-CMC-glycerol model, TDM increased to24.7270 Debye and HOMO/LUMO band gap energy decreased to 0.4939 eV. Both TDM and HOMO/LUMO band gap energy values are improved by increasing the acetic acid units, where TDM became 25.3510 Debye and HOMO/LUMO band gap energy decreased to 0.3815 eV. The results of ESP indicated that the addition of glycerol and acetic acid to Na-CMC increased the electronegativity of Na-CMC which in turn enhanced its electronic properties.

scholarly journals Structural, Spectroscopic and Optical Properties of Monohydrated Adenine: A Theoretical Study

2016 ◽  
Vol 64 (2) ◽  
pp. 157-161
Author(s):  
M Alauddin ◽  
MM Islam ◽  
MA Aziz
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Theoretical Study ◽  
Minimum Energy ◽  
Band Gap Energy ◽  
Gap Energy ◽  
B3lyp Level ◽  
A Minor ◽  
Homo Lumo ◽  
Hydrogen Bonded

The structural, spectroscopic (IR, NMR and UV-Vis), electronic and optical properties of monohydrated adenine (monohydrated 6-aminopurine, C5H5N5.H2O) are investigated theoretically using DFT/B3LYP level of theory. Three minimum energy structures have been identified for monohydrated of adenine where H2O molecule is doubly hydrogen bonded with adenine.1H NMR analysis shows that the protons which are hydrogen bonded become deshielded and chemical shift moves to the higher frequency region.Five IR active mode of vibrations were found at 3108, 3295, 3665, 3676 and 3719 cm-1 which are assigned as bonded -OH vibration of H2O, Bonded -NH vibration of NH2, Free -NH vibration of adenine (9 N), Free -NH vibration of NH2, Free -OH vibration of H2O, respectively and agree well with the available experimental results. The investigation of electronic properties shows that the HOMO-LUMO band gap energy of monohydrated adenine at B3LYP level is 5.15 eV. The major electronic transition (from HOMO to LUMO (83%) (π→π*)) occurs at 258 nm (4.80 eV) with a minor transition at 237 nm (5.23 eV). Theoretically it is observed that the HOMO-LUMO band gap energy is for monohydrated adenine is lower than that of adenine. Dhaka Univ. J. Sci. 64(2): 157-161, 2016 (July)

scholarly journals Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study

2015 ◽  
Vol 2015 ◽  
pp. 1-11 ◽  
Author(s):  
Apoorva Dwivedi ◽  
Vikas Baboo ◽  
Abhishek Bajpai
Keyword(s):  
Molecular Electrostatic Potential ◽  
Function Analysis ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Basis Set ◽  
Potential Surfaces ◽  
Vibrational Assignments ◽  
Optical And Electronic Properties ◽  
Homo Lumo ◽  
Complete Quantum

The spectroscopic, optical, and electronic properties of tetrahydrofuran and its derivatives were investigated by FTIR techniques. We have done a comparative study of tetrahydrofuran and its derivatives with B3LYP with 6-311 G (d, p) as the basis set. Here we have done a relative study of their structures, vibrational assignments, and thermal, electronic, and optical properties of ttetrahydrofuran and its derivatives. We have plotted frontier orbital HOMO-LUMO surfaces and molecular electrostatic potential surfaces to explain the reactive nature of tetrahydrofuran and its derivatives.

scholarly journals New chromophores based on combination of ethylenedioxythiophene and carbazole fragments: synthesis and optoelectronic properties

2016 ◽  
Vol 4 (1) ◽  
Author(s):  
A.N. Bakiev ◽  
O.A. Mayorova ◽  
A.A. Gorbunov ◽  
I.V. Lunegov ◽  
E.V. Shklyaeva ◽  
...  
Keyword(s):  
Band Gap ◽  
Visible Spectrum ◽  
Band Gap Energy ◽  
Gap Energy ◽  
Good Solubility ◽  
Film Forming ◽  
Photovoltaic Applications ◽  
Key Steps ◽  
Homo Lumo ◽  
Stokes Shifts

AbstractTwo new D-π-A chromophores composed of an electron-donating carbazole unit linked through π- bridges, bearing 3,4-ethylenedioxythiophene (EDOT) moiety, with an electron withdrawing dicyanovinyl group (DCV) were successfully synthesized involving Suzuki or Heck cross-coupling and Knöevenagel reactions as the key steps. The obtained compounds absorb light over a broad spectral range, including the visible spectrum. The HOMO/LUMO energies and band gap energy values (Eg) were calculated on the basis of the experimental optical and electrochemical data: HOMO, LUMO, Eg (eV), −5.51, −3.14, 2.37 (4), −5.34, −3.14, 2.20 (7). The presence of the HC=CH unit in compound 7 resulted in the increase of the HOMO energy level, the decrease of a band gap value and red shifts of the absorption and emission bands in comparison with those of 4. Large Stokes shifts and broadband luminescence inherent to both chromophores suggest their use as materials for luminescent solar collectors (LSCs). The obtained compounds demonstrated good solubility and suitable thin-film forming properties. For this reason, they may be suitable for solution-processable photovoltaic applications.

scholarly journals Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chlorophenyl)-7-hydroxy-4H-benzo[1,2-b]pyran-3-carbonitrile

2019 ◽  
Vol 75 (11) ◽  
pp. 1638-1642
Author(s):  
M. Beemarao ◽  
S. Silambarasan ◽  
A. Jamal Abdul Nasser ◽  
M. Purushothaman ◽  
K. Ravichandran
Keyword(s):  
Surface Analysis ◽  
Molecular Electrostatic Potential ◽  
Energy Levels ◽  
Hirshfeld Surface ◽  
Intramolecular Interactions ◽  
Hirshfeld Surface Analysis ◽  
Maximum Deviation ◽  
Potential Surfaces ◽  
Compound C ◽  
Homo Lumo

The benzopyran ring of the title compound, C16H11ClN2O2, is planar [maximum deviation = 0.079 (2) Å] and is almost perpendicular to the chlorophenyl ring [dihedral angle = 86.85 (6)°]. In the crystal, N—H...O, O—H...N, C—H...O and C—H...Cl hydrogen bonds form inter- and intramolecular interactions. The DFT/B3LYP/6-311G(d,p) method was used to determine the HOMO–LUMO energy levels. The molecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the intermolecular interactions in the molecule.

Effect of 2,4-dinitrophenol dye doping on tristhioureazinc(II) sulfate single crystals: a potential nonlinear optical material

2020 ◽  
Vol 53 (4) ◽  
pp. 972-981 ◽  
Author(s):  
G. Durgababu ◽  
G. J. Nagaraju ◽  
G. Bhagavannarayana
Keyword(s):  
Crystal Structure ◽  
Band Gap ◽  
Single Crystals ◽  
Nonlinear Optical ◽  
Optical Band Gap ◽  
Band Gap Energy ◽  
Optical Range ◽  
Gap Energy ◽  
Uv Visible ◽  
Crystalline Matrix

Good quality single crystals of 2,4-dinitrophenol (DNP)-doped tristhioureazinc(II) sulfate (ZTS) were successfully grown by employing the simple and cost effective slow-evaporation solution technique. To study the effect of doping on various device properties, the grown single crystals were subjected to powder X-ray diffraction (PXRD), high-resolution XRD, thermogravimetric analysis (TGA), Vickers hardness testing, and UV–visible, photoluminescence (PL) and Fourier transform IR (FTIR) spectroscopy techniques. The crystal structure of DNP-doped ZTS bulk single crystals remained the same as the crystal structure of ZTS. However, the changes in intensities of the diffraction peaks in the PXRD spectra indicated the incorporation of dopants into the crystalline matrix. FTIR studies confirm the incorporation of dopants into the crystalline matrix, shown by the shifting of certain prominent absorption bands towards higher energy. This also indicated the induced useful strain due to doping, leading to charge transfer and the enhancement of nonlinear optical properties. The cut-off wavelength and optical band gap energy of pure ZTS and DNP-doped ZTS crystals were studied by UV–visible absorption spectroscopy, revealing a slight reduction in the optical band gap energy due to doping, which in turn revealed the enhancement of the optical range. PL studies revealed an enhanced optical range of photoluminescence in ZTS crystals. Second harmonic generation (SGH) studies carried out by the Kurtz powder technique revealed the enhancement of SHG value due to DNP doping. To ensure the thermal stability and mechanical strength of the grown crystals with doping (required from the point of view of device applications), TGA and Vicker's hardness studies were performed.

Comparative study of DFT/B3LYP, B3PW91, and HSEH1PBE methods applied to molecular structures and spectroscopic and electronic properties of flufenpyr and amipizone

2015 ◽  
Vol 93 (10) ◽  
pp. 1147-1156 ◽  
Author(s):  
D. Avcı ◽  
S. Bahçeli ◽  
Ö. Tamer ◽  
Y. Atalay
Keyword(s):  
Gas Phase ◽  
Electronic Absorption ◽  
Molecular Electrostatic Potential ◽  
Biological Activities ◽  
Molecular Structures ◽  
Basis Set ◽  
Potential Surfaces ◽  
Ir Frequencies ◽  
Homo Lumo ◽  
C Nmr

The optimized molecular structures, conformational analyses, vibrational (IR) frequencies and their assignments, maximum electronic absorption wavelengths (gas phase and in ethanol solvent), 1H and 13C NMR chemical shift values (gas phase and in CDCl3 solvent), HOMO−LUMO analysis, molecular electrostatic potential surfaces, and nonlinear optical properties of flufenpyr (C14H9ClF4N2O4) and amipizone (C14H16ClN3O) compounds that have many biological activities have been calculated using the DFT/B3LYP, B3PW91, and HSEH1PBE methods with the 6-311G(d,p) basis set in the ground state. A comparison among the results calculated at the mentioned levels indicates that the HSEH1PBE calculations give usually greater values compared with the others in terms of vibrational frequencies, the maximum electronic absorption wavelengths, and HOMO−LUMO energy gaps of the title compounds.

scholarly journals Computational notes on the molecular modeling analyses of flutamide

2020 ◽  
Vol 9 (2) ◽  
pp. 1099-1102
Keyword(s):  
Molecular Modeling ◽  
Active Sites ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Band Gap Energy ◽  
Total Dipole Moment ◽  
Functional Theory ◽  
Hartree Fock ◽  
Homo Lumo ◽  
Important Drug

Flutamide is one of the recommended and important drug for treating prostate cancer. In spite of this there some scientific reports that recommending against this drug according to some side effects. This is in turn paves the way towards investigating electronic properties of the drug with conventional molecular modeling methods. So that, density functional theory at B3LYP as well as Hartree-Fock HF together with PM3 were utilized to study the drug. Some important parameters are computed in this computational note including total dipole moment, HOMO/LUMO band gap energy and the contour of molecular electrostatic potential in order to map the active sites of the studied drug in terms the charge distributions. Finally, the infrared assignment of the flutamide is introduced based on B3LYP model.

Sign in / Sign up

Export Citation Format

Share Document