Theoretical Study of Adsorption of Solriamfetol Drug on Surface of the B12N12 Fullerene: A DFT/TD-DFT Approach

2020 ◽  
Vol 17 ◽  
Author(s):  
Hooriye Yahyaei ◽  
Shamsa Sharifi ◽  
Siyamak Shahab ◽  
Masoome Sheikhi ◽  
Mahin Ahmadianarog
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Drug Carrier ◽  
Functional Theory ◽  
Adsorption Effect ◽  
Excessive Sleepiness ◽  
Donor And Acceptor ◽  
Td Dft ◽  
First Time

For the first time in the present study, we studied the adsorption effect of the Solriamfetol (SOF) on the electronic and optical properties of B12N12 fullerene using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations with the M062X/6-311++G(d,p) level of theory in the solvent water. The calculated adsorp-tion energies of SOF drug with the B12N12 fullerene were computed at T= 298.15 K with the M062X functional. The UV/Vis absorption spectra were computed and investigated for study the significant changes happening in interactions between SOF and B12N12 fullerene. The IR spectra also were calculated and investigated. The calculated results indicate that the adsorption of the SOF drug from its internal NH2 group on the B12N12 fullerene (configuration B) has the most chemical stability rather than configuration A and C. According to the NBO results, the SOF molecule and B12N12 fullerene identify as both electrons donor and acceptor at the complexes B12N12-SOF. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in the SOF drug and B12N12 fullerene. It is found that the applied B12N12 fullerene can be suitable as a drug carrier for the delivery of SOF as drug for treatment of excessive sleepiness.

scholarly journals Investigating Functional Performance and Substituent Effect in Modelling Molecular Structure, UV-Visible Spectra and Optical Properties of D-π-A Conjugated Organic Dye Molecules: A DFT and TD-DFT Study.

2021 ◽  
Author(s):  
Garima Chanana ◽  
Kriti Batra
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Organic Dye ◽  
Dye Molecules ◽  
Functional Theory ◽  
Donor And Acceptor ◽  
Visible Spectra ◽  
Td Dft ◽  
Uv Visible

Abstract The molecular structure, UV-Visible spectra, and optical properties of D-π-A conjugated organic dye molecules (Disperse Red 1 (DR1) and Disperse Red 73 (DR73)) were analyzed using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) and compared with Azobenzene molecule to study the effect of Donor and Acceptor substituents on the molecular properties. The performance of DFT functionals is investigated using B3LYP hybrid functional and three long-range corrected functionals (CAM-B3LYP, LC-ωPBE, and ωB97XD) in conjunction with 6-31G(d,p) basis set. Using TD-DFT, we calculate the vertical excitation energies and transition dipole moment values for 100 excited states. These values were further utilized to calculate frequency dependent polarizability under Sum-Over-States (SOS) formalism and refractive index of these molecular systems. We observe that for Azobenzene and DR1 molecules, ωB97XD predicted wavelengths corresponding to peak absorbance closest to the experimental results, while for DR73 molecule, B3LYP gave better prediction. Large polarizability response is also observed for these molecules (DR1 and DR73) in comparison to parent Azobenzene structure due to charge transfer between donor and acceptor groups. For DR1 and DR73 molecules, αxx component of polarizability dominates in contrast to azobenzene where αzz dominates. The HOMO→LUMO transition during excitation contributes to the peak molecular response in simulated UV-Visible spectra. The high polarizability response of selected D-π-A conjugated molecules in comparison to parent molecule suggests that these molecules are promising candidates for tailor-made photonic and optoelectronic device development

Investigation of Adsorption Tyrphostin AG528 Anticancer Drug Upon the CNT(6,6-6) Nanotube: A DFT Study

2019 ◽  
Vol 19 (2) ◽  
pp. 91-104 ◽  
Author(s):  
Masoome Sheikhi ◽  
Siyamak Shahab ◽  
Radwan Alnajjar ◽  
Mahin Ahmadianarog ◽  
Sadegh Kaviani
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nbo Analysis ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Adsorption Effect ◽  
Chemical Shift Tensors ◽  
Solvent Water ◽  
Td Dft ◽  
The Stability

Objective: In the present study, the interaction between drug Tyrphostin AG528 and CNT(6,6-6) nanotube by Density Functional Theory (DFT) calculations in solvent water has been investigated for the first time. Methods and Results: According to the calculations, intermolecular hydrogen bonds take place between an active position of the molecule Tyrphostin AG528 and hydrogen atoms of the nanotube which play an important role in the stability of complex CNT(6,6- 6)/Tyrphostin AG528. The non-bonded interaction effects of the molecule Tyrphostin AG528 with CNT(6,6-6) nanotube on the electronic properties, chemical shift tensors and natural charge have also been detected. The natural bond orbital (NBO) analysis suggested that the molecule Tyrphostin AG528 as an electron donor and the CNT(6,6-6) nanotube play the role of an electron acceptor at the complex CNT(6,6-6)/Tyrphostin AG528. Conclusion: The electronic spectra of the Tyrphostin AG528 drug and complex CNT(6,6-6)/Tyrphostin AG528 in solvent water were calculated by Time-Dependent Density Functional Theory (TD-DFT) for the investigation of adsorption effect of the Tyrphostin AG528 drug over nanotube on maximum wavelength. Then, the possibility of the use of CNT(6,6-6) nanotube for Tyrphostin AG528 delivery to the diseased cells has been established.

Investigation of the Adsorption Rubraca Anticancer Drug on the CNT(4,4-8) Nanotube as a Factor of Drug Delivery: A Theoretical Study Based on DFT Method

2019 ◽  
Vol 19 (7) ◽  
pp. 473-486 ◽  
Author(s):  
Masoome Sheikhi ◽  
Siyamak Shahab ◽  
Mehrnoosh Khaleghian ◽  
Mahin Ahmadianarog ◽  
Fatemeh Azarakhshi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Method ◽  
Nbo Analysis ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Adsorption Effect ◽  
Chemical Shift Tensors ◽  
Td Dft ◽  
The Stability

Background: In the present study, the interaction between new drug Rubraca and CNT(4,4-8) nanotube by Density Functional Theory (DFT) calculations in an aqueous medium for first time have been investigated. Method and Results: According to calculations, the intermolecular hydrogen bonds take place between active positions of the molecule Rubraca and hydrogen atoms of the nanotube that plays an important role in the stability of the complex CNT(4,4- 8)/Rubraca. The non-bonded interaction effects of the molecule Rubraca with CNT(4,4- 8) nanotube on the electronic properties, chemical shift tensors and natural charge have been also detected. The natural bond orbital (NBO) analysis suggested that the molecule Rubraca as an electron donor and the CNT(4,4-8) nanotube plays the role an electron acceptor at the complex CNT(4,4-8)/Rubraca. The electronic spectra of the Rubraca drug and the complex CNT(4,4-8)/Rubraca were also calculated by Time Dependent Density Functional Theory (TD-DFT) for the investigation of adsorption effect of the Rubraca drug over nanotube. Conclusion: The use of CNT(4,4-8) nanotube for Rubraca delivery to the diseased cells have been established.

scholarly journals Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl2 and CF2 Bridged Derivatives

2015 ◽  
Vol 15 (1) ◽  
pp. 93-100 ◽  
Author(s):  
Banjo Semire ◽  
Olusegun Ayobami Odunola
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Quantum Chemical ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Td Dft ◽  
Moller Plesset ◽  
Semi Empirical ◽  
Good Agreement

Quantum chemical calculations using semi-empirical, ab initio, density functional theory (DFT) and Møller plesset (MP2) methods were performed on 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide derivatives (i.e. bridged dithiophene S-oxides, BTOs). The geometries, stabilities, electronic and thermodynamic properties of the compounds were studied. The thermodynamic parameters calculated at PM3 were in good agreement with those calculated at B3LYP/6-31G(d) level. The band gap energies calculated at B3LYP/6-31G(d) level for the BTOs were lower than the un-substituted trithiophene but higher than 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene. The absorption λmax calculated using TD-DFT was shifted to longer wavelength by successive replacement of methylene hydrogens of BTO by chlorine and fluorine atoms.

scholarly journals Theoretical Study of Divalent Bis(Pentaisopropylcyclopentadienyl) Actinocenes

2019 ◽  
Author(s):  
Jason Yu ◽  
Filipp Furche
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Ground States ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Td Dft ◽  
Mixed Ground ◽  
Divalent Lanthanide ◽  
Linear Coordination

The existence of divalent bis(pentaisopropylcyclopentadienyl) actinocene compounds, An(CpiPr5)2 for An = (Th, U, Pu, Am, Bk, No, Lr), is assessed by density functional theory (DFT) calculations with scalar-relativistic small core pseudopotentials. The calculations predict ground states with significant 6d occupation for Th, U, and Lr, whereas Am, Bk, and No exhibit 5f ground states. A mixed ground state with predominant 5f character is found for Pu. The complexes exhibit a linear coordination geometry and high S10 symmetry except for Pu(CpiPr5)2 and Am(CpiPr5)2, which are found to be bent by 11 and 12 degrees , respectively. Absorption spectra are simulated with time-dependent density functional theory (TD-DFT) and compared to experimental spectra of known tris(C4H4SiMe3) and tris(C5H3(SiMe3)2) compounds [M. E. Fieser et al., J. Am. Chem. Soc. 2015, 137, 369-382] as well as recently synthesized divalent lanthanide analogs Dy(CpiPr5)2 and Tb(CpiPr5)2 [C. Gould et al., J. Am. Chem. Soc. 2019, accepted]. Thermodynamic stability is assessed by calculation of adiabatic reduction potentials of the trivalent precursors [An(CpiPr5 )2] +, and the feasibility of further reduction to obtain as yet unknown monovalent molecular actinide complexes is discussed. <br>

Second order hyperpolarizability of triphenylamine based organic sensitizers: a first principle theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (79) ◽  
pp. 75242-75250 ◽  
Author(s):  
M. Prakasam ◽  
P. M. Anbarasan
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
Theoretical Study ◽  
Time Dependent ◽  
First Principle ◽  
Functional Theory ◽  
Metal Free ◽  
Td Dft ◽  
Organic Sensitizers

Designed metal-free dyes have been investigated by Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) to evaluate the ground state and excited state geometries of triphenylamine-based organic sensitizers.

scholarly journals Theoretical Study of Divalent Bis(Pentaisopropylcyclopentadienyl) Actinocenes

2019 ◽  
Author(s):  
Jason Yu ◽  
Filipp Furche
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Ground States ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Td Dft ◽  
Mixed Ground ◽  
Divalent Lanthanide ◽  
Linear Coordination

The existence of divalent bis(pentaisopropylcyclopentadienyl) actinocene compounds, An(CpiPr5)2 for An = (Th, U, Pu, Am, Bk, No, Lr), is assessed by density functional theory (DFT) calculations with scalar-relativistic small core pseudopotentials. The calculations predict ground states with significant 6d occupation for Th, U, and Lr, whereas Am, Bk, and No exhibit 5f ground states. A mixed ground state with predominant 5f character is found for Pu. The complexes exhibit a linear coordination geometry and high S10 symmetry except for Pu(CpiPr5)2 and Am(CpiPr5)2, which are found to be bent by 11 and 12 degrees , respectively. Absorption spectra are simulated with time-dependent density functional theory (TD-DFT) and compared to experimental spectra of known tris(C4H4SiMe3) and tris(C5H3(SiMe3)2) compounds [M. E. Fieser et al., J. Am. Chem. Soc. 2015, 137, 369-382] as well as recently synthesized divalent lanthanide analogs Dy(CpiPr5)2 and Tb(CpiPr5)2 [C. Gould et al., J. Am. Chem. Soc. 2019, accepted]. Thermodynamic stability is assessed by calculation of adiabatic reduction potentials of the trivalent precursors [An(CpiPr5 )2] +, and the feasibility of further reduction to obtain as yet unknown monovalent molecular actinide complexes is discussed. <br>

scholarly journals Theoretical Study of the Electronic Spectrum of Disulfur Monoxide

2014 ◽  
Vol 69 (5-6) ◽  
pp. 215-219 ◽  
Author(s):  
Carlos J. Cobos ◽  
Adela E. Croce
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Basis Set ◽  
Visible Absorption ◽  
Functional Theory ◽  
Near Ultraviolet ◽  
Td Dft ◽  
Electronically Excited ◽  
First Time ◽  
Analytical Expressions

The near ultraviolet-visible absorption spectrum of disulfur monoxide ( S2O) has been theoretically studied by using the time-dependent density functional theory (TD-DFT) and the equation of motion coupled-cluster singles and doubles approach (EOM-CCSD) combined with the AUG-cc-PVQZ basis set. From this, analytical expressions for the absorption coefficient over the 250 - 340 nm range are reported for the first time. The computed molecular structure and the vibrational frequencies for the ground and third electronically excited state S2O (C 1Aʹ), responsible of the observed spectrum, are compared with available data.

scholarly journals Characterization and Theoretical study of Nonlinear Optical Properties of (2E)-1-(2, 4-dichlorophenyl)-3-(4-methylphenyl) prop-2-en-1-one

2021 ◽  
Vol 9 (11) ◽  
pp. 1657-1667
Author(s):  
Virupakshi M Bhumannavar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Basis Set ◽  
Optical Parameters ◽  
Optical Study ◽  
Functional Theory ◽  
Td Dft ◽  
Uv Visible

Abstract: The structural confirmation of the title compound is done by theoretical and experimental study. Experimental techniques such as FTIR, proton NMR, UV-Visible, thermal analysis (TGA & DTA) are employed. Density functional theory is used to analyze spectroscopic data scrutinized. Second order nonlinear optical parameters are obtained. The experimental results are analyzed with theoretically obtained data from density functional theory. TD-DFT also employed for the MLDCLC at different basis set. Keywords: DFT Study, nonlinear optical study, FTIR, 1H NMR

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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