torsional potentials Latest Research Papers

In a theoretical study, we characterized the nature of the key excited states involved in the TADF process of donor–acceptor compounds and showed that light emission is enhanced by dynamic fluctuations of the donor–acceptor torsion resulting from flat torsional potentials.

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Investigation of torsional potentials, molecular structure, vibrational properties, molecular characteristics and NBO analysis of some bipyridines using experimental and theoretical tools

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.03.062 ◽

2016 ◽

Vol 1117 ◽

pp. 79-104 ◽

Cited By ~ 8

Author(s):

J. Prashanth ◽

B. Venkatram Reddy ◽

G. Ramana Rao

Keyword(s):

Molecular Structure ◽

Nbo Analysis ◽

Molecular Characteristics ◽

Vibrational Properties ◽

Torsional Potentials

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Diarylferrocene tweezers for cation binding

Physical Chemistry Chemical Physics ◽

10.1039/c5cp04530d ◽

2015 ◽

Vol 17 (37) ◽

pp. 23917-23923 ◽

Cited By ~ 6

Author(s):

Carlos F. R. A. C. Lima ◽

Ana M. Fernandes ◽

André Melo ◽

Luís M. Gonçalves ◽

Artur M. S. Silva ◽

...

Keyword(s):

Gas Phase ◽

Molecular Shape ◽

Cation Binding ◽

Molecular Tweezers ◽

Strong Binding ◽

Torsional Potentials

Diarylferrocenes can act as molecular tweezers of cations. Their unique molecular shape and low torsional potentials allow for strong binding of small cations in the gas phase.

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torsional potentials
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H-INDEX

Erratum: “Note: Smooth torsional potentials for degenerate dihedral angles” [J. Chem. Phys. 146, 226101 (2017)]

Theoretical and experimental study of torsional potentials, molecular structure (monomer and dimer), vibrational analysis and molecular characteristics of some dimethyl bipyridines

Investigation of torsional potentials, hindered rotation, molecular structure and vibrational properties of some biphenyl carboxaldehydes using spectroscopic techniques and density functional formalism

Vibration-modified torsional potentials and vibration-torsion (“vibtor”) levels in the m-fluorotoluene cation

Torsional Potentials of Glyoxal, Oxalyl Halides, and Their Thiocarbonyl Derivatives: Challenges for Popular Density Functional Approximations

Note: Smooth torsional potentials for degenerate dihedral angles

Augmenting the anisotropic network model with torsional potentials improves PATH performance, enabling detailed comparison with experimental rate data

Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationships

Investigation of torsional potentials, molecular structure, vibrational properties, molecular characteristics and NBO analysis of some bipyridines using experimental and theoretical tools

Diarylferrocene tweezers for cation binding

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torsional potentialsRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Erratum: “Note: Smooth torsional potentials for degenerate dihedral angles” [J. Chem. Phys. 146, 226101 (2017)]

Theoretical and experimental study of torsional potentials, molecular structure (monomer and dimer), vibrational analysis and molecular characteristics of some dimethyl bipyridines

Investigation of torsional potentials, hindered rotation, molecular structure and vibrational properties of some biphenyl carboxaldehydes using spectroscopic techniques and density functional formalism

Vibration-modified torsional potentials and vibration-torsion (“vibtor”) levels in the m-fluorotoluene cation

Torsional Potentials of Glyoxal, Oxalyl Halides, and Their Thiocarbonyl Derivatives: Challenges for Popular Density Functional Approximations

Note: Smooth torsional potentials for degenerate dihedral angles

Augmenting the anisotropic network model with torsional potentials improves PATH performance, enabling detailed comparison with experimental rate data

Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationships

Investigation of torsional potentials, molecular structure, vibrational properties, molecular characteristics and NBO analysis of some bipyridines using experimental and theoretical tools

Diarylferrocene tweezers for cation binding

torsional potentials
Recently Published Documents