Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

2011 ◽  
Vol 115 (49) ◽  
pp. 14556-14562 ◽  
Author(s):  
Raphael F. Ribeiro ◽  
Aleksandr V. Marenich ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Free Energy ◽  
Vibrational Frequencies ◽  
Solution Phase ◽  
Continuum Models ◽  
Free Energy Of Solvation

scholarly journals DFT investigations on arylsulphonyl pyrazole derivatives as potential ligands of selected kinases

2020 ◽  
Vol 18 (1) ◽  
pp. 857-873
Author(s):  
Kornelia Czaja ◽  
Jacek Kujawski ◽  
Radosław Kujawski ◽  
Marek K. Bernard
Keyword(s):  
Free Energy ◽  
Molecular Orbital ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Chemical Hardness ◽  
Free Energy Of Solvation ◽  
Fukui Functions ◽  
Reactivity Descriptors ◽  
Condensed Fukui Functions ◽  
Charge Partitioning

AbstractUsing the density functional theory (DFT) formalism, we have investigated the properties of some arylsulphonyl indazole derivatives that we studied previously for their biological activity and susceptibility to interactions of azoles. This study includes the following physicochemical properties of these derivatives: electronegativity and polarisability (Mulliken charges, adjusted charge partitioning, and iterative-adjusted charge partitioning approaches); free energy of solvation (solvation model based on density model and M062X functional); highest occupied molecular orbital (HOMO)–lowest occupied molecular orbital (LUMO) gap together with the corresponding condensed Fukui functions, time-dependent DFT along with the UV spectra simulations using B3LYP, CAM-B3LYP, MPW1PW91, and WB97XD functionals, as well as linear response polarisable continuum model; and estimation of global chemical reactivity descriptors, particularly the chemical hardness factor. The charges on pyrrolic and pyridinic nitrogen (the latter one in the quinolone ring of compound 8, as well as condensed Fukui functions) reveal a significant role of these atoms in potential interactions of azole ligand–protein binding pocket. The lowest negative value of free energy of solvation can be attributed to carbazole 6, whereas pyrazole 7 has the least negative value of this energy. Moreover, the HOMO–LUMO gap and chemical hardness show that carbazole 6 and indole 5 exist as soft molecules, while fused pyrazole 7 has hard character.

Studies on free energy of solvation of certain nitrogen containing heterocyclic compounds

2013 ◽  
Vol 554 ◽  
pp. 32-38
Author(s):  
Subburam Mahalakshmi ◽  
Rahiman Sahib Raj Mohamed ◽  
Venu Kannappan ◽  
Venkatachalam Sathyanarayanamoorthi
Keyword(s):  
Free Energy ◽  
Heterocyclic Compounds ◽  
Free Energy Of Solvation

scholarly journals The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster Ion Solvation Data

1998 ◽  
Vol 102 (46) ◽  
pp. 9308-9308 ◽  
Author(s):  
Michael D. Tissandier ◽  
Kenneth A. Cowen ◽  
Wan Yong Feng ◽  
Ellen Gundlach ◽  
Michael H. Cohen ◽  
...  
Keyword(s):  
Free Energy ◽  
Gibbs Free Energy ◽  
Ion Solvation ◽  
Free Energy Of Solvation ◽  
Cluster Ion

Free energy of solvation of carbon nanotubes in pyridinium-based ionic liquids

2016 ◽  
Vol 18 (30) ◽  
pp. 20357-20362 ◽  
Author(s):  
Vitaly V. Chaban ◽  
Eudes Eterno Fileti
Keyword(s):  
Carbon Nanotubes ◽  
Free Energy ◽  
Ionic Liquids ◽  
Free Energy Of Solvation

Numerous prospective applications require the availability of individual carbon nanotubes (CNTs).

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