Adsorption of sarin and chlorosarin onto the Al 12 N 12 and Al 12 P 12 nanoclusters: DFT and TDDFT calculations

2020 ◽  
Vol 52 (11) ◽  
pp. 725-734
Author(s):  
Sima Sedighi ◽  
Mohammad T. Baei ◽  
Masoud Javan ◽  
Joshua Charles Ince ◽  
Alireza Soltani ◽  
...  
Keyword(s):  
Tddft Calculations ◽  
Dft And Tddft Calculations

Theoretical design of three-dimensional non-fullerene acceptor materials based on an arylenediimide unit towards high efficiency organic solar cells

2017 ◽  
Vol 41 (10) ◽  
pp. 3857-3864 ◽  
Author(s):  
Qing-Qing Pan ◽  
Shuang-Bao Li ◽  
Yong Wu ◽  
Ji Zhang ◽  
Hai-Bin Li ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
High Performance ◽  
High Efficiency ◽  
Three Dimensional ◽  
Tddft Calculations ◽  
Theoretical Design ◽  
Organic Acceptor ◽  
Dft And Tddft Calculations

DFT and TDDFT calculations were performed to search for high-performance non-fullerene organic acceptor materials in organic solar cells.

A light harvesting mononuclear manganese(ii) complex: synthesis, characterization, DFT and TDDFT calculations and photophysical profile

RSC Advances ◽  
2014 ◽  
Vol 4 (30) ◽  
pp. 15558-15568 ◽  
Author(s):  
Debalina Ghosh ◽  
Urmila Saha ◽  
Kalyan K. Mukherjea
Keyword(s):  
Schiff Base ◽  
Entire Range ◽  
Light Harvesting ◽  
Tddft Calculations ◽  
Dft And Tddft Calculations

A new manganese(ii) [MnII(DEMP)(NCS)(H2O)] (DEMP = Schiff base derived from salicylaldehyde and 2-diethylaminoethylamine) complex has been synthesized and characterized. The complex absorbs light ranging from 200–850 nm. Thus, the molecule is capable of harvesting the entire range of sunlight falling on earth.

scholarly journals Halogen-containing thiazole orange analogues – new fluorogenic DNA stains

2017 ◽  
Vol 13 ◽  
pp. 2902-2914 ◽  
Author(s):  
Aleksey A Vasilev ◽  
Meglena I Kandinska ◽  
Stanimir S Stoyanov ◽  
Stanislava B Yordanova ◽  
David Sucunza ◽  
...  
Keyword(s):  
Fluorescence Spectroscopy ◽  
Cationic Dyes ◽  
Thiazole Orange ◽  
Absorption Bands ◽  
Tddft Calculations ◽  
Absorption And Fluorescence Spectroscopy ◽  
Synthetic Procedure ◽  
Wavelength Absorption ◽  
Derivatives Of ◽  
Dft And Tddft Calculations

Novel asymmetric monomeric monomethine cyanine dyes 5a–d, which are analogues of the commercial dsDNA fluorescence binder thiazole orange (TO), have been synthesized. The synthesis was achieved by using a simple, efficient and environmetally benign synthetic procedure to obtain these cationic dyes in good to excellent yields. Interactions of the new derivatives of TO with dsDNA have been investigated by absorption and fluorescence spectroscopy. The longest wavelength absorption bands in the UV–vis spectra of the target compounds are in the range of 509–519 nm and these are characterized by high molar absorptivities (63000–91480 L·mol−1·cm−1). All investigated dyes from the series are either not fluorescent or their fluorescence is quite low, but they become strongly fluorescent after binding to dsDNA. The influence of the substituents attached to the chromophores was investigated by combination of spectroscopic (UV–vis and fluorescence spectroscopy) and theoretical (DFT and TDDFT calculations) methods.

scholarly journals Spectral Characteristics and Sensor Ability of a New 1,8-Naphthalimide and Its Copolymer with Styrene

Sensors ◽  
2020 ◽  
Vol 20 (12) ◽  
pp. 3501
Author(s):  
Desislava Staneva ◽  
Silvia Angelova ◽  
Ivo Grabchev
Keyword(s):  
Metal Ion ◽  
Spectral Characteristics ◽  
Structure And Properties ◽  
Proton Detection ◽  
Structural Analogue ◽  
Computational Tools ◽  
Fluorescent Intensity ◽  
Tddft Calculations ◽  
Receptor Fragment ◽  
Dft And Tddft Calculations

In this study, a novel 6-(allylamino)-2-(2-(dimethylamino)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione (NI3) was synthesized and characterized. Its copolymer with styrene was also obtained. The photophysical characteristics of NI3 were investigated in organic solvents and the results were compared with those of its structural analogue, 2-allyl-6-((2-(dimethylamino)ethyl)amino)-1H-benzo[de]isoquinoline-1,3(2H)-dione (NI4). The influences of the pH in the medium and different metal ions on the fluorescent intensity of monomers and polymers were also investigated. Computational tools (DFT and TDDFT calculations) were employed when studying the structure and properties of the 1,8-naphthalimide-based chromophores. Although the position of the N,N-dimethylaminoethylamine receptor fragment did not significantly impact proton detection, it was still important for detecting metal ion sensor ability, especially for monomeric 1,8-naphthalimide structures and their copolymers with styrene.

Investigation of Adsorption of Sulfanilamide Drug on Surfaces of the B12N12 and Al12N12 Fullerenes: A DFT Study

2020 ◽  
Vol 17 ◽  
Author(s):  
Fatemeh Azarakhshi ◽  
Siyamak Shahab ◽  
Sadegh Kaviani ◽  
Masoome Sheikhi
Keyword(s):  
Energy Gap ◽  
Drug Carrier ◽  
Frontier Molecular Orbital ◽  
Adsorption Effect ◽  
Solvent Water ◽  
Tddft Calculations ◽  
Charge Analysis ◽  
First Time ◽  
Dft And Tddft Calculations ◽  
Sulfonamide Group

: In current work, the adsorption of Sulfanilamide (SLF) drug over B12N12 and Al12N12 fullerenes was studied using DFT and TDDFT calculations at the M06-2X/6-31+G** level in the solvent water for the first time. The adsorption effect of the SLF on the bonds length, electronic properties such as charge analysis, frontier molecular orbital (FMO), dipole moment and optical properties of B12N12 and Al12N12 fullerenes was investigated. The UV absorption spectra were calculated for study the significant changes are taking place in interactions between SLF and B12N12 and Al12N12 fullerenes. According to charge analysis, it is found that charge transfer occurs from SLF drug to fullerenes and from fullerene to SLF drug. The analysis of the LOL and ELF was shown the N-B and O-B bonds are greater than the other bonds, representing higher electron density localization and stronger covalent characteristic. The adsorption of the SLF from the head of N atom of sulfonamide group on the surface of B12N12 with the lower energy gap (EG) was more considerable than the head O atom and the N atom of NH2-Ar group. It is found that the applied B12N12 fullerene can be suitable as a drug carrier for the delivery of SLF drug.

scholarly journals Bandgaps of Atomically Precise Graphene Nanoribbons and Occam’s Razor

2021 ◽  
Author(s):  
Aristides Zdetsis
Keyword(s):  
Graphene Nanoribbons ◽  
Primary Source ◽  
Edge States ◽  
General Symmetry ◽  
Tddft Calculations ◽  
Energy Gaps ◽  
Symmetry Principles ◽  
Unambiguous Detection ◽  
Dft And Tddft Calculations ◽  
Substrate Influence

Rationalization of energy gaps of atomically precise AGNRs, “bulk” (ΔΕac) or “zigzag-end” (ΔΕzz), could be challenging and controversial concerning their magnitude, origin, substrate influence (ΔΕsb), and spin-polarization, among others. Hereby, a simple self-consistent and “economical” interpretation is presented, based on “appropriate” DFT (and TDDFT) calculations, general symmetry principles, and plausibility arguments, which is fully consistent with current experimental measurements for 5-, 7-, and 9-AGNRs within less than 1%, although at variance with some prevailing views or interpretations for ΔΕac, ΔΕzz, and ΔΕsb. Thus, an excellent agreement between experiment and theory emerges, provided some established stereotypes are reconsidered and/or abandoned. The primary source of discrepancies is the finite length of AGNRs together with inversion-symmetry conflict and topological end/edge states, which invariably mix with other “bulk” states making their unambiguous detection/distinction difficult. This can be further tested by eliminating end-states (and ΔΕzz), by eliminating empty (non-aromatic) end-rings

scholarly journals Long-living optical gain induced by solvent viscosity in a push–pull molecule

2016 ◽  
Vol 18 (27) ◽  
pp. 18289-18296 ◽  
Author(s):  
M. M. Mróz ◽  
S. Benedini ◽  
A. Forni ◽  
C. Botta ◽  
D. Pasini ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Optical Gain ◽  
Pump Probe ◽  
Twisted Intramolecular Charge Transfer ◽  
Solvent Viscosity ◽  
Aggregation Induced Emission ◽  
Tddft Calculations ◽  
Probe Spectroscopy ◽  
Dft And Tddft Calculations

The combination of continuum and ultrafast pump–probe spectroscopy, in viscous and non-viscous environments, with DFT and TDDFT calculations, is effective in unraveling important features of the twisted intramolecular charge transfer mechanism in a new push–pull molecule that possesses aggregation induced emission properties.

Effect of polyfluorination on self-assembling and electronic properties of thioalkyl-porphyrazines

2016 ◽  
Vol 20 (01n04) ◽  
pp. 223-233 ◽  
Author(s):  
Sandra Belviso ◽  
Francesca Cammarota ◽  
Rocco Rossano ◽  
Francesco Lelj
Keyword(s):  
The Novel ◽  
Free Base ◽  
Compound A ◽  
Tddft Calculations ◽  
Reduction Potentials ◽  
Self Assembling ◽  
Dft And Tddft Calculations ◽  
Homo Lumo ◽  
Mesomorphic Properties ◽  
Self Aggregation

The novel polyfluorinated thioalkyl-porfirazine 2,3,7,8,12,13,17,18-octakis(1,1,1,2,2,-3,3,4,4-nonafluorohexylthio)-5,10,15,20-21H,23H-porfirazine was synthesized to investigate the fluorine effect on self-aggregation, electrochemical, and spectral properties of this class of tetrapyrrole macrocycles. This compound showed an ordered and quite thermally stable columnar discotic mesophase, never seen in non-fluorinated symmetrically substituted “free-base” thioalkyl-porphyrazines, revealing a significant effect of fluorine on molecular self-assembling properties. An important effect of fluorination was also observed on the spectral and electrochemical properties of the molecule, giving rise to a hypsochromic shift in the 400–700 nm range of UV-vis absorption spectrum and to a marked cathodic shift of the reduction potentials in respect to the non-fluorinated analogs. DFT and TDDFT calculations has been undertaken to elucidate the origin of the observed behavior. Interestingly, HOMO, LUMO, and band-gap values together with its mesomorphic properties make this compound a promising material for organic photovoltaics.

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