Molecular dipole moments and polarizabilities from local density functional calculations: Application to DNA base pairs

1990 ◽  
Vol 93 (4) ◽  
pp. 2554-2560 ◽  
Author(s):  
Paul G. Jasien ◽  
George Fitzgerald
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Dipole Moments ◽  
Base Pairs ◽  
Molecular Dipole ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Local Density Functional

DFT/TDDFT STUDY ON DNA-BINDING AND SPECTRAL PROPERTIES OF "LIGHT SWITCH" COMPLEX [Ru(phen)2 (taptp)]2+ IN AQUEOUS SOLUTION

2008 ◽  
Vol 07 (06) ◽  
pp. 1147-1158 ◽  
Author(s):  
JUN LI ◽  
LIAN-CAI XU ◽  
SI-YAN LIAO ◽  
KANG-CHENG ZHENG ◽  
LIANG-NIAN JI
Keyword(s):  
Aqueous Solution ◽  
Dna Binding ◽  
Solvent Effect ◽  
Spectral Properties ◽  
Density Functional ◽  
Frontier Molecular Orbital ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs ◽  
Planar Area

The theoretical studies on the electronic structure, DNA-binding, and absorption-spectral properties of "light switch" complex [ Ru ( phen )2( taptp )]2+ (phen = 1,10-phenanthroline; taptp = 4,5,9,18-tetraazaphenanthreno-[9,10-b]triphenylene) in aqueous solution have been carried out using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The results show the following: (i) The solvent effect makes all the frontier molecular orbital energies of complex to increase to a certain extent; however, the energies (ε LUMO + x) of some frontier unoccupied molecular orbitals (MOs) in aqueous solution are still negative and rather lower than those of the energies (ε HOMO - x) of some frontier-occupied MOs of DNA-base pairs, and thus the complex in aqueous solution is still an excellent electron-acceptor in its DNA-binding. (ii) The solvent effect further shows that simply increasing the conjugative planar area of intercalative ligand may be ineffective on the improvement of DNA-binding of the resulting complex because of going along with the increase in the LUMO (and LUMO + x) energy. It is the reason why the DNA-binding affinity of "light switch" complex [ Ru ( phen )2( taptp )]2+ is not better than that of the well-known complex [ Ru ( phen )2( dppz )]2+ yet. (iii) The three main experimental bands (~450 nm, ~360 nm, and ~290 nm) of the studied complex in aqueous solution were further well calculated, simulated, and explained by the TDDFT computations.

Local-density-functional calculations of the vacancy-oxygen center in Ge

2007 ◽  
Vol 75 (11) ◽  
Author(s):  
A. Carvalho ◽  
R. Jones ◽  
J. Coutinho ◽  
V. J. B. Torres ◽  
S. Öberg ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Oxygen Center ◽  
Local Density Functional

Local-density-functional calculations of the energy of atoms

1997 ◽  
Vol 55 (1) ◽  
pp. 191-199 ◽  
Author(s):  
Svetlana Kotochigova ◽  
Zachary H. Levine ◽  
Eric L. Shirley ◽  
M. D. Stiles ◽  
Charles W. Clark
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Local Density Functional
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