COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

Klamt, Andreas; Schüürmann, Gerrit

doi:10.1039/p29930000799

Cited by 8,902 publications

(7,734 citation statements)

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“…To evaluate the solvent effect, water was used as solvent in the SCRF calculations by using the conductor-like screening model (COSMO) method. 35 All the local minima were confirmed by the absence of an imaginary mode in vibrational analysis calculations. Moreover, the S 0 and S 1 potential energy curves are qualitatively scanned by constrained optimizations in their corresponding electronic state, keeping the a OÀ À a H distance fixed at a serious of values.…”

Section: Computational Detailsmentioning

confidence: 69%

A TD‐DFT study on the cyanide‐chemosensing mechanism of 8‐formyl‐7‐hydroxycoumarin

et al. 2010

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Proton transfer (PT) and excited-state PT process are proposed to account for the fluorescent sensing mechanism of a cyanide chemosensor, 8-formyl-7-hydroxycoumarin. The time-dependent density functional theory method has been applied to investigate the ground and the first singlet excited electronic states of this chemosensor as well as its nucleophilic addition product with cyanide, with a view to monitoring their geometries and spectrophotometrical properties. The present theoretical study indicates that phenol proton of the chemosensor transfers to the formyl group along the intramolecular hydrogen bond in the first singlet excited state. Correspondingly, the nucleophilic addition product undergoes a PT process in the ground state, and shows a similar structure in the first singlet excited state. This could explain the observed strong fluorescence upon the addition of the cyanide anion in the relevant fluorescent sensing mechanism.

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Section: Computational Detailsmentioning

confidence: 69%

A TD‐DFT study on the cyanide‐chemosensing mechanism of 8‐formyl‐7‐hydroxycoumarin

et al. 2010

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“…Model (CPCM) [35][36][37][38][39] in conjunction with the united atom (UA) cavity-model in-tagged with Kohn-Sham (KS) radii (UAKS) [40][41] with water as a solvent ( = 78.39). We performed frequency calculations by determining analytically the second derivatives of the UB3LYP potential energy surfaces with respect to the fixed atomic nuclear coordinates to determine whether each of the minimized structures corresponded to an energy minimum or a saddle point.…”

Section: Methodsmentioning

confidence: 99%

A Density Functional Theory- and Atoms in Molecules-based Study of NiNTA and NiNTPA Complexes toward Physical Properties Controlling their Stability. A New Method of Computing a Formation Constant

Cukrowski

Govender

2010

Inorg. Chem.

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The log K 1 value of analytical quality was obtained for the NiNTPA complex using the DFTcomputed (at the B3LYP/6-311++G(d,p) level of theory in solvent, CPCM/UAKS) G (aq) values of the lowest energy conformers of the ligands, NTA (nitrilotriacetic acid) and NTPA (nitrilotri-3-propanoic acid), and Ni(II) complexes (NiNTA and NiNTPA). The described mathematical protocol is of general nature. The topological analysis, based on the Quantum Theory of Atoms in Molecules (QTAIM) of Bader, was used to characterize coordination bonds, chelating rings and additional intramolecular interactions in the complexes. The topological data, but not the structural analysis, explained the observed difference in stability of the NiNTA and NiNTPA complexes. It was found that the structural H···H contacts (classically regarded H-clashes, a steric hindrance destabilizing the complex) are in fact the H-H bonds contributing to the overall stability of NiNTPA. Also a CH-O bond was found in NiNTPA. The absence of intramolecular bonds between the atoms that fulfill a distance criterion in NiNTPA is explained by the formation of adjacent intramolecular rings that have larger electron density at the ring critical points when compared with the rings containing these atoms. It is postulated that the strength of a chelating ring (a chelating effect) can be measured by the electron density at the ring critical point. It was found that the strain energy, E s , in the as-in-complex NTPA ligand (E s is significantly lowered by the presence of the intramolecular bonded interactions found by QTAIM) is responsible for the decrease in strength of NiNTPA; the E s ratio (NTPA/NTA) of 1.9 correlates well with the experimental log K 1 ratio (NTA/NTPA) of 1.98.2

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“…These calculations were carried out with a dense integration grid (ORCA Grid4) in a dielectric continuum using the conductor-like screening model (COSMO) [20] in an infinite dielectric. Tables Tables can be created Table' ' builds a color-coded table containing the Loedwin population analysis per atomic orbital, per element and per fragment for a selected range of orbitals which meet a threshold specified by the user; and (2) the function ' 'save table' ' creates a tabulated ascii txt file with exactly the same information.…”

Section: Model For Orca-based Dft Calculationsmentioning

confidence: 99%

Expedited analysis of DFT outputs: Introducing moanalyzer

Delgado-Jaime

DeBeer

2012

J Comput Chem

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MOAnalyzer, a Matlab-based program, has been developed to facilitate the analysis of density functional theory output files from ORCA. The program allows the user to define fragments within a molecule and then provides information on the contribution of each fragment to the molecular orbitals based on the Loewdin population analysis. Correlations to spectroscopy (X-ray absorption and X-ray emission) are also obtained, and the resulting information can be visualized in tables or MO diagrams.

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COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

Cited by 8,902 publications

References 2 publications

A TD‐DFT study on the cyanide‐chemosensing mechanism of 8‐formyl‐7‐hydroxycoumarin

A TD‐DFT study on the cyanide‐chemosensing mechanism of 8‐formyl‐7‐hydroxycoumarin

A Density Functional Theory- and Atoms in Molecules-based Study of NiNTA and NiNTPA Complexes toward Physical Properties Controlling their Stability. A New Method of Computing a Formation Constant

Expedited analysis of DFT outputs: Introducing moanalyzer

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