نتایج جستجو برای: lumo gap

تعداد نتایج: 141526  

Journal: :journal of physical & theoretical chemistry 2011
n. malmir b. naderi f. naderi

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. formation energies of compounds,charges, the highest occupied molecular orbital (homo) and the lowest unoccupied molecular'orbital (lumo) and the homo-lumo ba...

Journal: :journal of physical & theoretical chemistry 2012
m. hesabi

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g were carried out to study the interaction of dopamine with carbon nanotube.the nanotube used in this study, includes 60 c atoms (6, 6) type. relative and formation energies ofcompounds, muliken charges, occupancy, the highest occupied molecular orbital (homo) and thelowest unoccupied mole...

Journal: :journal of physical & theoretical chemistry 2014
leile rahimi ahar moayad hossaini sadr karim zare samad motameni tabatabei

benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. in this study, ir spectroscopy, homo-lumo energy gap, nbo analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...

Journal: :journal of physical and theoretical chemistry 0
z. yousefian department ofchemistry, north tehran branch, islamic azad university, tehran, iran

in this work, we have studied binding of clonidine drug (c9h9cl2n3) with zigzag single walled carbonnanotubes (swcnt) (5, 0) by theoretical methods of theory using gaussian 09 software package.binding energies, nmr parameters and homo- lumo gap energy were calculated. results frombinding energies indicate that it is possible thermodynamically to bind clonidine drug to swcnt.the calculated nmr p...

Journal: :journal of physical & theoretical chemistry 2012
t. ardalan m. monajjemi h. aghaie p. ardalan

in this study the chemical properties of b6c4si and c16 clusters connected vitamin c have been investigated using density functional theory (dft). nmr parameters and homo- lumo gap energy are calculated by using density functional method (b3lyp) with 6-311g* basis set. calculations show that homo- lumo gap energy of vitamin c decreases after connecting to b6c4si or c16 cluster decreasing of hom...

Journal: :The Journal of chemical physics 2015
Yang Li Xingchen Tu Hao Wang Stefano Sanvito Shimin Hou

The electronic efficiency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that PAH molecules always bind in the interior and at the edge of graphene in the AB stacking manner, and that the b...

2010
Fabio Pichierri

The electronic structure of charybdotoxin (ChTX), a scorpion venom peptide that is known to act as a potassium channel blocker, is investigated with the aid of quantum mechanical calculations. The dipole moment vector (=145 D) of ChTX can be stirred by the full length KcsA potassium channel’s macrodipole (=403 D) thereby assuming the proper orientation before binding the ion channel on the ce...

Z. Yousefian

In this work, we have studied binding of Clonidine drug (C9H9Cl2N3) with zigzag single walled carbonnanotubes (SWCNT) (5, 0) by theoretical methods of theory using Gaussian 09 software package.Binding energies, NMR parameters and HOMO- LUMO Gap energy were calculated. Results frombinding energies indicate that it is possible thermodynamically to bind Clonidine drug to SWCNT.The calculated NMR p...

Journal: :The Journal of organic chemistry 2011
Blakely Tresca MacDonald Higbee Nancy S Mills

The antiaromaticity of a series of dianions of p-substituted benzylidene dibenzo[a,d]cycloheptenes was examined through calculated measures of antiaromaticity. The nucleus-independent chemical shifts (NICS) and magnetic susceptibility exaltation both showed substantial antiaromatic character in the benzannulated tropylium anion. When the antiaromaticity was normalized for the area of the ring, ...

Journal: :Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 2013
Young Mo Sung Monica Vasiliu David A Dixon Marco Bonizzoni Dongho Kim Thomas P Vaid

The electronic structure and photophysical properties of (C=C)TTP(2+) (TTP = tetra-p-tolylporphyrin) were scrutinized by using quantum mechanical calculations and transient absorption spectroscopic measurements. When compared to a metalloporphyrin, the presence of the C=C unit in (C=C)TTP(2+) causes a splitting of the degenerate LUMO and a large decrease in the HOMO-LUMO gap, while the 2+ charg...

نمودار تعداد نتایج جستجو در هر سال

با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید