Critical Study of the Charge Transfer Parameter for the Calculation of Interaction Energy Using the Local Hard–Soft Acid–Base Principle

2013 ◽  
Vol 117 (42) ◽  
pp. 10933-10943 ◽  
Author(s):  
Susanta Das ◽  
Sapana V. Shedge ◽  
Sourav Pal
Keyword(s):  
Charge Transfer ◽  
Interaction Energy ◽  
Critical Study ◽  
Acid Base ◽  
Transfer Parameter ◽  
Soft Acid

Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle

2021 ◽  
Vol 140 (10) ◽  
Author(s):  
Ramón Alain Miranda-Quintana ◽  
Paul W. Ayers ◽  
Farnaz Heidar-Zadeh
Keyword(s):  
Charge Transfer ◽  
Acid Base ◽  
General Derivation ◽  
Soft Acid ◽  
Transfer Models

The Local Hard−Soft Acid−Base Principle:  A Critical Study

1997 ◽  
Vol 101 (39) ◽  
pp. 7253-7257 ◽  
Author(s):  
Sailaja Krishnamurty ◽  
Ram Kinkar Roy ◽  
Rajappan Vetrivel ◽  
Suehiro Iwata ◽  
Sourav Pal
Keyword(s):  
Critical Study ◽  
Acid Base ◽  
Soft Acid

An analysis of the factors contributing to the regioselectivity observed in the opening of oxiranes

1980 ◽  
Vol 58 (3) ◽  
pp. 302-306 ◽  
Author(s):  
Margaret M. Kayser ◽  
Peter Morand
Keyword(s):  
Oxygen Atom ◽  
Ring Opening ◽  
Oxirane Ring ◽  
Epoxide Ring ◽  
Acid Base ◽  
Epoxide Ring Opening ◽  
Soft Acid ◽  
Hsab Theory

The regioselectivity of epoxide ring opening can be analyzed in terms of hard–soft acid–base (HSAB) theory. The coordination of the hard acid with the oxygen atom of the oxirane ring produces a "pulling effect" which determines the direction of the ring opening. In the absence of a strong "pulling effect" the "pushing effect" of the approaching base is examined and the consequences of relative softness or hardness of the nucleophile on the regioselectivity of the ring opening are discussed.

scholarly journals Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

2015 ◽  
Vol 44 (10) ◽  
pp. 3177-3211 ◽  
Author(s):  
Maximillian J. S. Phipps ◽  
Thomas Fox ◽  
Christofer S. Tautermann ◽  
Chris-Kriton Skylaris
Keyword(s):  
Drug Interaction ◽  
Charge Transfer ◽  
Interaction Energy ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Chemical Components ◽  
Protein Drug ◽  
Interaction Patterns ◽  
Energy Decomposition

The partitioning of the interaction energy into chemical components such as electrostatics, polarization, and charge transfer is possible with energy decomposition analysis approaches. We review and evaluate these for biomolecular applications.

scholarly journals Imparting gas selective and pressure dependent porosity into a non-porous solid via coordination flexibility

2019 ◽  
Vol 6 (9) ◽  
pp. 1883-1891 ◽  
Author(s):  
Shyamapada Nandi ◽  
Phil De Luna ◽  
Rahul Maity ◽  
Debanjan Chakraborty ◽  
Thomas Daff ◽  
...  
Keyword(s):  
Porous Solid ◽  
Acid Base ◽  
Base Concept ◽  
Soft Acid

Using a simple hard–soft acid–base concept we have deliberately designed gas-specific and pressure dependent porosity into a non-porous solid via coordination flexibility.

Salt–cocrystal continuum for photofunction modulation: stimuli-responsive fluorescence color-tuning of pyridine-modified intramolecular charge-transfer dyes and acid complexes

2019 ◽  
Vol 7 (29) ◽  
pp. 8847-8854 ◽  
Author(s):  
Yoshio Yano ◽  
Toshikazu Ono ◽  
Sou Hatanaka ◽  
Daniel T. Gryko ◽  
Yoshio Hisaeda
Keyword(s):  
Charge Transfer ◽  
Proton Transfer ◽  
Intramolecular Charge Transfer ◽  
Stimuli Responsive ◽  
Photoluminescence Properties ◽  
Acid Base ◽  
Color Tuning ◽  
Crystalline Environment ◽  
Fluorescence Color

A series of acid–base complexes reveal ΔpKa value and the crystalline environment determine the extent of proton transfer, which governs the intramolecular charge-transfer (ICT) strength of the complexes and tunes the photoluminescence properties.

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