Journal ArticleDOI
Molecular Structure and Infrared Spectra of Adenine. Experimental Matrix Isolation and Density Functional Theory Study of Adenine 15N Isotopomers
TLDR
In this article, the infrared spectra of matrix-isolated adenine and its 15N isotopomers with 15N at the N(9) or N(7) positions have been studied.Abstract:
The infrared spectra of matrix-isolated adenine and its 15N isotopomers with 15N at the N(9) or N(7) positions have been studied. The experimentally observed IR spectra were compared with the spectra predicted at the DFT(B3-LYP)/6-31G(d,p) level. This method was also used to calculate molecular parameters (rotational constants, dipole moments) of both N(9)H and N(7)H tautomers of adenine. The agreement between experimental and theoretical spectral positions, intensities, and isotopic shifts of the IR bands is good. That allows for reliable assignment of the IR spectra and for conclusion that the amino-N(9)H tautomer of adenine strongly dominates in low-temperature matrices.read more
Citations
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Journal ArticleDOI
Structure, energetics, and dynamics of the nucleic Acid base pairs: nonempirical ab initio calculations.
Pavel Hobza,Jiří Šponer +1 more
Journal ArticleDOI
Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases.
TL;DR: This review summarizes results concerning molecular interactions of nucleic acid bases as revealed by advanced ab initio quantum chemical (QM) calculations published in last few years and provides an overview of key electronic properties of standard and selected modified nucleobases.
Journal ArticleDOI
Tautomeric equilibria in relation to pi-electron delocalization.
Journal ArticleDOI
Thermal Desorption Behavior and Binding Properties of DNA Bases and Nucleosides on Gold
TL;DR: There are major differences in the binding affinities of the different bases to gold, for example, thymineDeltaHdes = 111 +/- 2 kJ/mol compared to guanine DeltaHdes, which can be rationalized by molecular structures of the bases and their binding modes to gold surfaces deduced from IR data.
Journal ArticleDOI
Surface-Enhanced Raman Spectroscopic and Density Functional Theory Study of Adenine Adsorption to Silver Surfaces
Bernd Giese,Donald McNaughton +1 more
TL;DR: The surface-enhanced Raman spectra of adenine and three deuterated analogues adsorbed on colloids, electrochemically roughened electrodes, and vacuum deposited island films of silver have been investigated in this paper.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.