Quantum Mechanical Calculations Unveil the Structure and Properties of the Absorbing and Emitting Excited Electronic States of Guanine Quadruplex

The total and partial densities of electronic states of gold monolayer structures of different symmetry are calculated by the quantum mechanical calculations methods in the DFT approximation. It is shown that the first coordination sphere is determinant in the formation of the fine structure and the extent of the valence bands of the monolayer gold structures under study. The peaks splitting of the TDOS curve, which leads to its finer structure, is influenced not only by the lengths of interatomic bonds but also by the mutual arrangement of atoms. The influence of long-range interactions on the electronic structure of gold monolayers has been established. For example, for the (110) plane, a change in the atomic ordering in the third coordination sphere as a result of the introduction of a vacancy leads to noticeable changes in the TDOS curve, which indicates either a significant role of the atoms of the third coordination sphere or a significant redistribution of the interaction of d-orbitals of different symmetries of close neighbours. A correlation between the packing density, as well as the number of neighbours in the first coordination sphere, and the width of the energy band of gold monolayers has been established.

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Difluorodiazirine (CF2N2): a quantum mechanical study of the electron density and of the electrostatic potential in the ground and excited electronic states

Theoretical Chemistry Accounts ◽

10.1007/s00214-015-1803-7 ◽

2016 ◽

Vol 135 (3) ◽

Cited By ~ 5

Author(s):

Luiz Alberto Terrabuio ◽

Roberto Luiz Andrade Haiduke ◽

Chérif F. Matta

Keyword(s):

Electron Density ◽

Electrostatic Potential ◽

Electronic States ◽

Quantum Mechanical ◽

Excited Electronic States ◽

Mechanical Study ◽

Quantum Mechanical Study

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Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3

Journal of Applied Physics ◽

10.1063/1.4816247 ◽

2013 ◽

Vol 114 (4) ◽

pp. 043714 ◽

Cited By ~ 11

Author(s):

Mário L. Moreira ◽

Juan Andrés ◽

Lourdes Gracia ◽

Armando Beltrán ◽

Luciano A. Montoro ◽

...

Keyword(s):

Electronic States ◽

Quantum Mechanical ◽

Mechanical Modeling ◽

Excited Electronic States

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Synthesis, structure, and properties of new phthalocyanines

Journal of Porphyrins and Phthalocyanines ◽

10.1142/s1088424604000386 ◽

2004 ◽

Vol 08 (08) ◽

pp. 1015-1019 ◽

Cited By ~ 12

Author(s):

Nagao Kobayashi ◽

Clifford C. Leznoff

Keyword(s):

Electrochemical Properties ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Structure And Properties ◽

Sandwich Complexes ◽

Separation Techniques ◽

Low Symmetry

Many low symmetry and/or deformed phthalocyanines (Pcs) have been synthesized, separated, and their spectroscopic and electrochemical properties elucidated in the last decade, mainly because of improvement in separation techniques of reaction mixtures and development of instruments and computers. In this overview, some advances in the chemistry of Pcs are surveyed. In recent years, many types of alkynyl Pcs, various isomers of low symmetry Pcs, severely sterically deformed Pcs, and chiral Pcs have been prepared and some of their properties are reproduced by quantum mechanical calculations, which have not been achieved previously. Also, in the field of Pc sandwich complexes, properties of hetero double- and triple-decker complexes can be compared, since many types of compounds are now available. Some hetrodinuclear planar dimers have also been reported in the last decade.

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