Additivity of resonance energy in benzenoid hydrocarbons

1981 ◽  
Vol 19 (4) ◽  
pp. 593-609 ◽  
Author(s):  
Sherif El-Basil
Keyword(s):  
Resonance Energy ◽  
Benzenoid Hydrocarbons

Topological Resonance Energy of Very Large Benzenoid Hydrocarbons

1981 ◽  
Vol 36 (2) ◽  
pp. 128-131 ◽  
Author(s):  
Ivan Gutman
Keyword(s):  
Resonance Energy ◽  
Approximate Expression ◽  
Benzenoid Hydrocarbons ◽  
Simple Manner ◽  
Resonance Energies ◽  
Structural Formulae ◽  
Topological Resonance Energy

Abstract An approximate expression is obtained for the resonance energy of benzenoid hydrocarbons. The resonance energy is shown to depend in a simple manner on the number of six-membered cycles and on the number of Kekule structural formulae of the molecule. By this approach, the resonance energies of very large benzenoid hydrocarbons can be determined.

Giant benzenoid hydrocarbons. Superphenalene resonance energy

1999 ◽  
Vol 23 (2) ◽  
pp. 251-260 ◽  
Author(s):  
Milan Randić ◽  
Xiaofeng Guo
Keyword(s):  
Resonance Energy ◽  
Benzenoid Hydrocarbons

Giant Benzenoid Hydrocarbons. Superphenalene Resonance Energy

2000 ◽  
Vol 18 (1) ◽  
pp. 49-69 ◽  
Author(s):  
Milan Randić ◽  
Xiaofeng Guo
Keyword(s):  
Resonance Energy ◽  
Benzenoid Hydrocarbons

A Method for Calculation of Resonance Energy of Benzenoid Hydrocarbons

1978 ◽  
Vol 33 (7) ◽  
pp. 840-841 ◽  
Author(s):  
Ivan Gutman
Keyword(s):  
Resonance Energy ◽  
Benzenoid Hydrocarbons

A semiempirical topological formula (2) is derived, which reproduces Aihara’s resonance energy [1] of benzenoid hydrocarbons with a chemically negligible error of 2 -3%.

On the Relationship between π-Electron Energy and Topological Resonance Energy

2006 ◽  
Vol 61 (7-8) ◽  
pp. 345-348
Author(s):  
Ivan Gutman ◽  
Slavko Radenković ◽  
Nenad Trinajstić ◽  
Andrej Vodopivec
Keyword(s):  
Electron Energy ◽  
Linear Correlation ◽  
Regression Line ◽  
Resonance Energy ◽  
Benzenoid Hydrocarbons ◽  
Good Linear ◽  
The Relationship ◽  
Topological Resonance Energy ◽  
Good Linear Correlation

Within series of isomeric benzenoid hydrocarbons there is a very good linear correlation between the topological resonance energy (TRE) and the total π-electron energy (Eπ ). Furthermore, the slope of the TRE vs. Eπ regression line is almost independent of the benzenoid isomers considered, and (for all sets of isomers) is nearly equal to 0.5. This implies that comparison of benzenoid isomers with regard to their aromaticity can be made, with equal success, by using both TRE and Eπ . However, Eπ is computed significantly simpler than TRE, and thus advantage should be given to the former. Correlations between TRE and Eπ exist also in the case of non-benzenoid isomers (both alternant and non-alternant), but are of much inferior quality.

Structural dynamics of P-type ATPase ion pumps

2019 ◽  
Vol 47 (5) ◽  
pp. 1247-1257 ◽  
Author(s):  
Mateusz Dyla ◽  
Sara Basse Hansen ◽  
Poul Nissen ◽  
Magnus Kjaergaard
Keyword(s):  
Structural Dynamics ◽  
Single Molecule ◽  
New Technologies ◽  
Atp Hydrolysis ◽  
Resonance Energy Transfer ◽  
Resonance Energy ◽  
Time Resolved ◽  
Dynamics Simulations ◽  
Types Of Information ◽  
P Type

Abstract P-type ATPases transport ions across biological membranes against concentration gradients and are essential for all cells. They use the energy from ATP hydrolysis to propel large intramolecular movements, which drive vectorial transport of ions. Tight coordination of the motions of the pump is required to couple the two spatially distant processes of ion binding and ATP hydrolysis. Here, we review our current understanding of the structural dynamics of P-type ATPases, focusing primarily on Ca2+ pumps. We integrate different types of information that report on structural dynamics, primarily time-resolved fluorescence experiments including single-molecule Förster resonance energy transfer and molecular dynamics simulations, and interpret them in the framework provided by the numerous crystal structures of sarco/endoplasmic reticulum Ca2+-ATPase. We discuss the challenges in characterizing the dynamics of membrane pumps, and the likely impact of new technologies on the field.

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