HOMO-LUMO gap
Electrostatic considerations affecting the calculated HOMO LUMO gap in protein molecules
... the HOMO–LUMO gap, which is consistent with observations made in the ...the HOMO–LUMO gap may be restored by embedding classical point charges outside the electron distribution ...
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QUANTUM CHEMICAL CORRELATION OF HOMO-LUMO GAP AND ADSORPTION ENERGY OF ZnO AND ZnS
... cutting it in the HyperChem space and crystals with 12, 18,24,30,36 zinc oxide units and zinc sulfide units were created. Geometry optimization of these nanoparticles were done using semi empirical PM3 method. The ...
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Theoretical Study of the effects of solvents on global properties of 1,10-phenanthroline
... computed HOMO-LUMO gap of 1,10- phenanthroline in different solvents in the ground state ...components, HOMO, LUMO, solvation energy, dielectric ...
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Exploring the Intrinsic Piezofluorochromic Mechanism of TPE An by STS Technique
... Although the PL spectra reveal that TPE-An possesses unique piezofluorochromic property, a quantitative rela- tionship between the HOMO-LUMO gap and the exter- nal force cannot be worked out by this ...
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“Structural, HOMO-LUMO, NBO, NLO Analysis and Reactivity Descriptors of a Series of bis-fused tetrathiafulvalene” by Hanane Tabbi, Tahar Abbaz, Amel Bendjeddou, Didier Villemin, Algeria.
... energy HOMO, LUMO, gap of 2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene (BDT-TTP) and its derivatives 1-4 are studied within the best method in this investigation get a better insight of ...
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Orbital engineering: photoactivation of an organofunctionalized polyoxotungstate
... the HOMO-LUMO gap, leading to direct visible-light photoactivation of the hybrid, and establishing a simple, cheap and effective approach to the generation of visible-light-activated hybrid ...
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Theoretical Study of First Singlet Excited State of Para-Substituted Platinabenzene Complexes
... The computed frontier orbitals energies, HOMO-LUMO gap energy, hardness, chemical potential, and electrophilicity values of the studied para -substituted platinabenzene molec[r] ...
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Interaction of Au Atom on Single Walled Carbon Nanotube: A Density Functional Study
... Study of isolated and bundled CNTs with transition- metal atom doping shows the richness of the electronic and magnetic properties [19]. However, there is little attention paid to the physical behaviour between element ...
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Synthesis, crystal structure, DFT studies and biological activity of (Z)-3-(3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxyprop-2-en-1-one
... Result: A novel β-ketoenol-pyrazole has been synthesized, well characterized and its structure was confirmed by single crystal X-ray diffraction. The electron densities and the HOMO–LUMO gap have ...
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... adsorbed on a silicalite-2 structure [57]. Comparing the data reported in Tables 3 and 4 along with an account of the coordi- nation numbers in Fig. 2, however, no well-developed correla- tions could be obtained here ...
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Crystal structure and DFT calculations of 4,5 dichloropyridazin 3 (2H) one
... form, HOMO-LUMO energy gap of the molecule are ...large HOMO-LUMO gap is an indication of good stability and a high chemical hardness for the title ...
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← Return to Article Details TUNING THE ELECTRONIC, PHOTOPHYSICAL AND CHARGE TRANSFER PROPERTIES OF SMALL D-A MOLECULES BASED ON THIENOPYRAZINE-TERTHIENYLS BY CHANGING THE DONOR FRAGMENT: A DFT STUDY
... of the lowest lying absorption. The values calculated of the fluorescence wavelength in the gas phase for TPRi, i=1-4 are located at 831.8, 908.6, 904.1, and 895.3 nm, respectively. All molecules upon study show a ...
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The effect of halogen atoms at propanoate anion on thermo physical, vibrational spectroscopy, chemical reactivity, biological properties of morpholinium propionate Ionic Liquid
... The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were ...
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Antibacterial Activity and Global Reactivity Descriptors of Some Newly Synthesized Unsymmetrical Sulfamides
... and HOMO and LUMO energy gaps for compounds 1-9 calculated at DFT level in the 6-31G basis ...of LUMO and HOMO and their energy gap reflect the chemical activity of the ...molecule. ...
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Beuerle, Matthias (2019): Development of low-scaling methods to calculate ground state energies and analytical gradients based on the adiabatic-connection fluctuation-dissipation theorem. Dissertation, LMU München: Fakultät für Chemie und Pharmazie
... Quantum chemistry has been focussing on bridging the gap between accuracy and computational efficiency. Two main avenues have emerged to tackle this prob- lem. On the one hand, wave function based methods aim for ...
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Theoretical and Quantitative Structural Relationship Studies of Reorganization Energies of [SWCNT(5,5)-Armchair-CnH20] (n=20-310) Nanostructures by Neural Network CFFBP Method
... Nanoscale structures of carbon display an attractive variation of structural characteristics, and many useful forms, such as for building computers, microchips, sensors, actuators and machines, have been synthesized and ...
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Structural Studies, NBO Analysis and Reactivity Descriptors of π-Extended Tetrathiafulvalene (exTTF) Connected to Thiophene Derivative
... the HOMO and the characteristic of the LUMO is associated with the molecule’s electron ...The HOMO and LUMO energies are very useful for physicists and chemists and are very important terms in ...
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Plasma Degradation of Dibromophenols and Interpretation by Molecular Orbital Theory
... Plasma degradation of dibromophenols was studied using a compact dielectric barrier discharge in a quartz tube, dielectric barrier discharge at the gas-liquid bound- ary. As the dielectric barrier discharge can be ...
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Boron Nitride sheet as a novel surface for medical adsorption and drug synthesis
... band gap of boron nitride nanotubes can be reduced by a transverse electric field due to a mixing of states within the highest occupied molecular orbital and the lowest unoccupied molecular ...band gap due ...
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Structural and Electronic Properties of SWGaPNT Drug Carrier
... From Figure (2.a) the optimized structure of the pristine SWGaPNT has the Ga-P bond length 2.30 Å, the presented results in this work are in agreement approximately with previous studies provided by Anurag Srivastava et ...
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