scholarly journals Information-Theoretic Descriptors of Molecular States and Electronic Communications between Reactants

Entropy ◽  
2020 ◽  
Vol 22 (7) ◽  
pp. 749
Author(s):  
Roman F. Nalewajski
Keyword(s):  
Information Source ◽  
Reactive System ◽  
Chemical Bonds ◽  
Molecular Fragments ◽  
Density Matrices ◽  
Electronic Communications ◽  
Information Theoretic ◽  
Phase Current ◽  
Donor Acceptor ◽  
Classical Modulus

The classical (modulus/probability) and nonclassical (phase/current) components of molecular states are reexamined and their information contributions are summarized. The state and information continuity relations are discussed and a nonclassical character of the resultant gradient information source is emphasized. The states of noninteracting and interacting subsystems in the model donor-acceptor reactive system are compared and configurations of the mutually-closed and -open equidensity orbitals are tackled. The density matrices for subsystems in reactive complexes are used to describe the entangled molecular fragments and electron communications in donor-acceptor systems which determine the entropic multiplicity and composition of chemical bonds between reactants.

scholarly journals Phase Equalization, Charge Transfer, Information Flows and Electron Communications in Donor–Acceptor Systems

2020 ◽  
Vol 10 (10) ◽  
pp. 3615 ◽  
Author(s):  
Roman F. Nalewajski
Keyword(s):  
Charge Transfer ◽  
Active Sites ◽  
Chemical Potential ◽  
Reactive System ◽  
Information Flows ◽  
Partial Charge Transfer ◽  
Electronic Communications ◽  
Phase Current ◽  
Reaction Complex ◽  
Donor Acceptor

Subsystem phases and electronic flows involving the acidic and basic sites of the donor (B) and acceptor (A) substrates of chemical reactions are revisited. The emphasis is placed upon the phase–current relations, a coherence of elementary probability flows in the preferred reaction complex, and on phase-equalization in the equilibrium state of the whole reactive system. The overall and partial charge-transfer (CT) phenomena in alternative coordinations are qualitatively examined and electronic communications in A—B systems are discussed. The internal polarization (P) of reactants is examined, patterns of average electronic flows are explored, and energy changes associated with P/CT displacements are identified using the chemical potential and hardness descriptors of reactants and their active sites. The nonclassical (phase/current) contributions to resultant gradient information are investigated and the preferred current-coherence in such donor–acceptor systems is predicted. It is manifested by the equalization of equilibrium local phases in the entangled subsystems.

Organic aerosol characterization by complementary measurements of chemical bonds and molecular fragments

2009 ◽  
Vol 43 (38) ◽  
pp. 6100-6105 ◽  
Author(s):  
Lynn M. Russell ◽  
Ranjit Bahadur ◽  
Lelia N. Hawkins ◽  
James Allan ◽  
Darrel Baumgardner ◽  
...  
Keyword(s):  
Organic Aerosol ◽  
Chemical Bonds ◽  
Molecular Fragments ◽  
Aerosol Characterization

scholarly journals Interacting Subsystems and Their Molecular Ensembles

2020 ◽  
pp. 25-30 ◽  
Author(s):  
Roman F. Nalewajski
Keyword(s):  
Molecular System ◽  
Partition Problem ◽  
Mixed States ◽  
Density Matrices ◽  
Information Theoretic ◽  
Density Operators ◽  
Division Rule ◽  
Pure Quantum State ◽  
Stockholder Atoms ◽  
Ensemble Representations

The molecular density-partition problem is reexamined and the information-theoretic (IT) justification of the stockholder division rule is summarized. The ensemble representations of the promolecular and molecular mixed states of constituent atoms are identified and the electron probabilities in the isoelectronic stockholder atoms-in-molecules (AIM) are used to define the molecular-orbital ensembles for the bonded Hirshfeld atoms. In the pure quantum state of the whole molecular system its interacting (entangled) fragments are described by the subsystem density operators, with the subsystem physical properties being generated by the partial traces involving the fragment density matrices.

scholarly journals Independent Sources of Information-Theoretic Descriptors of Electronic States

2020 ◽  
pp. 106-115
Author(s):  
Roman F. Nalewajski
Keyword(s):  
Information Sources ◽  
Electronic States ◽  
The State ◽  
Sources Of Information ◽  
Molecular Electronic ◽  
Information Theoretic ◽  
State Entropy ◽  
Phase Current ◽  
Electronic Wavefunctions ◽  
Information Order

The need for resultant measures of the Information-Theoretic (IT) content of molecular electronic wavefunctions, combining the information contributions due to the probability and phase/current distributions, is reemphasized. Complementary measures of the state entropy (disorder) and information (order) contents are reexamined, the continuities of wavefunction components are summarized, and the probability acceleration concept is used to determine the current and information sources. The experimental elimination of the state uncertainties is discussed and limitations in this information-acquirement process imposed by the Heisenberg indeterminacy principle are commented upon.

scholarly journals New bonding modes of carbon and heavier group 14 atoms Si–Pb

2014 ◽  
Vol 43 (14) ◽  
pp. 5106-5139 ◽  
Author(s):  
Gernot Frenking ◽  
Ralf Tonner ◽  
Susanne Klein ◽  
Nozomi Takagi ◽  
Takayazu Shimizu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Quantum Chemical ◽  
Donor Ligands ◽  
Chemical Bonds ◽  
Group 14 ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Donor Acceptor ◽  
Metal Fragment

Molecules which possess chemical bonds where a bare group-14 atom C–Pb is bonded to σ-donor ligands L or to a transition metal fragment [TM] through donor–acceptor interactions are discussed together with an analysis of the bonding situation with modern quantum chemical methods.

Molecular fragments or chemical bonds

1975 ◽  
Vol 8 (1) ◽  
pp. 34-40 ◽  
Author(s):  
Richard F. W. Bader
Keyword(s):  
Chemical Bonds ◽  
Molecular Fragments

scholarly journals Interplay of donor–acceptor interactions in stabilizing boron nitride compounds: insights from theory

2015 ◽  
Vol 17 (25) ◽  
pp. 16525-16535 ◽  
Author(s):  
Mohammad R. Momeni ◽  
Lisa Shulman ◽  
Eric Rivard ◽  
Alex Brown
Keyword(s):  
Boron Nitride ◽  
Natural Bond Orbital ◽  
Atoms In Molecules ◽  
Chemical Bonds ◽  
Energy Decomposition ◽  
Donor Acceptor

The chemical bonds in donor–acceptor stabilized linear and cyclic (BN)n (n = 1–3) adducts are examined using natural bond orbital (NBO), atoms-in-molecules (AIM), and energy decomposition (EDA-NOCV) analyses.

Effect of Substituents on TICT Rate in Thioflavin T-Based Fluorescent Molecular Rotors

2019 ◽  
Vol 18 (03n04) ◽  
pp. 1940046
Author(s):  
V. I. Stsiapura ◽  
S. D. Gogoleva ◽  
A. A. Maskevich ◽  
O. V. Buganov ◽  
S. A. Tikhomirov ◽  
...  
Keyword(s):  
Excited States ◽  
Intramolecular Charge Transfer ◽  
Thioflavin T ◽  
Molecular Rotors ◽  
Molecular Fragments ◽  
Time Resolved ◽  
Fluorescent Molecular Rotors ◽  
Methoxy Groups ◽  
Donor Acceptor ◽  
Mutual Rotation

New fluorescent molecular rotors (FMRs) were developed by modification of the Thioflavin T (ThT) structure via introduction of methyl and methoxy groups. Effects of the substituents on fluorescence properties and twisted intramolecular charge transfer (TICT) rate in the excited state of the molecules were studied using steady-state fluorescence and time-resolved absorption spectroscopy. Quantum chemical calculations of the molecules in the ground and excited states were carried out to aid interpretation of the experimental results. Only cationic forms of ThT derivatives have FMR properties and exhibit viscosity-dependent fluorescence. The TICT rate was found to be affected by the size of the molecular fragments, which experience mutual rotation, dihedral angle [Formula: see text] between the fragments in the ground state as well as their donor/acceptor properties.

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