Hydrates of Cu2+and CuCl+in Dilute Aqueous Solution: A Density Functional Theory and Polarized Continuum Model Investigation

2010 ◽  
Vol 114 (32) ◽  
pp. 8406-8416 ◽  
Author(s):  
Fei-Fei Xia ◽  
Hai-Bo Yi ◽  
Dewen Zeng
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Continuum Model ◽  
Density Functional ◽  
Model Investigation ◽  
Functional Theory ◽  
Polarized Continuum Model ◽  
Dilute Aqueous Solution

scholarly journals The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents

2013 ◽  
Vol 2013 ◽  
pp. 1-4 ◽  
Author(s):  
Francisco Cervantes-Navarro ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Continuum Model ◽  
Density Functional ◽  
Time Dependent ◽  
Maximum Absorption ◽  
Density Functionals ◽  
Functional Theory ◽  
Polarized Continuum Model ◽  
Td Dft ◽  
Dependent Density

The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorption wavelengths predicted for each functional were compared with the known experimental results.

CONFORMATIONAL PROPERTIES AND INTRAMOLECULAR HYDROGEN BONDING OF 3-AMINO-PROPENESELENAL: AN AB INITIO AND DENSITY FUNCTIONAL THEORY STUDIES

2013 ◽  
Vol 12 (04) ◽  
pp. 1350025 ◽  
Author(s):  
HEIDAR RAISSI ◽  
FARZANEH FARZAD ◽  
SHAHIRA ESLAMDOOST ◽  
FARIBA MOLLANIA
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Molecular Orbital ◽  
Continuum Model ◽  
Density Functional ◽  
Intramolecular Hydrogen Bonding ◽  
Stationary Points ◽  
Functional Theory ◽  
Polarized Continuum Model ◽  
Intramolecular Hydrogen

In the present work a conformational analysis of 3-amino-propeneselenal (APS) was performed using several computational methods, including DFT (B3LYP), MP2 and G2MP2. Harmonic vibrational frequencies were estimated at the same levels to confirm the nature of the stationary points found and also to account for the zero point vibrational energy (ZPVE) correction. Two intramolecular hydrogen bonds (HBs) established between the polar groups were identified by the structural geometric parameters. The excited-state properties of intramolecular hydrogen bonding in hydrogen bonded systems have been investigated theoretically using the time dependent density functional theory (TDDFT) method. The influence of the solvent on the stability order of conformers and the strength of intramolecular hydrogen bonding was considered using the polarized continuum model (PCM), the self-consistent isodensity polarized continuum model (SCI-PCM) and the integral equation formalism-polarizable continuum model (IEF-PCM) methods. The "atoms in molecules" theory of Bader was used to analyze critical points and to study the nature of HB in these systems. Natural bond orbital (NBO) analysis was also performed for better understanding the nature of intramolecular interactions. The calculated the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies show that charge transfer occur within the molecule. Further verification of the obtained transition state structures were implemented via intrinsic reaction coordinate (IRC) analysis. Calculations of the 1 H NMR chemical shift at GIAO/B3LYP/6–311++G** level of theory are also presented.

Density functional theory analyses of bis(bipyridine)ruthenium noninnocent quinonoid and thiolosulfinato complexes containing ligands formally in the semiquinone oxidation state

2009 ◽  
Vol 87 (10) ◽  
pp. 1451-1459 ◽  
Author(s):  
A. B.P. Lever
Keyword(s):  
Density Functional Theory ◽  
Oxidation State ◽  
Electronic Structures ◽  
Continuum Model ◽  
Density Functional ◽  
Open Shell ◽  
Functional Theory ◽  
Polarized Continuum Model ◽  
Spin Densities ◽  
Sulfur Donor

Density functional theory and the polarized continuum model are used to derive the electronic structures of some open-shell, bis(bipyridine)ruthenium complexes bound to noninnocent quinonoid or thiolosulfinato ligands formally in the semiquinone oxidation state. The noninnocent properties of the o-thiolosulfinato ligand are explored and compared with those of the more conventional o-semiquinones with nitrogen, oxygen, and sulfur donor atoms. Spin densities are shown to be fairly localized in the metallocycle ring. It is demonstrated that oxidation of the parent [RuII(bpy)2 (1,2-(S,SO2)–C6H4] species occurs primarily in the metallocycle ring and is localized in the Ru–S0 bond.

Stabilization of glyphosate zwitterions and conformational/tautomerism mechanism in aqueous solution: insights from ab initio and density functional theory-continuum model calculations

2021 ◽  
Author(s):  
Outaf Fliss ◽  
Khaled Essalah ◽  
Arij Ben Fredj
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Continuum Model ◽  
Density Functional ◽  
Continuum Solvation ◽  
Functional Theory ◽  
Model Calculations ◽  
Conformational Interconversion ◽  
Solvation Models

Theoretical investigation of the conformational interconversion equilibria and the ZW ⇋ NE tautomerization process of glyphosate in an aqueous solution using IEFPCM and SMD continuum solvation models.

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