Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

McLean, A. D.; Chandler, G. S.

doi:10.1063/1.438980

Cited by 8,826 publications

(4,782 citation statements)

References 5 publications

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“…In the absence of a suitable single crystal, we resorted to calculating the g-tensor and anisotropic spin-dipole couplings for 3a •+ using a suitable hybrid DFT functional and several basis sets both in vacuo and in a CH 2 Cl 2 solvent continuum. The g-values calculated with the all-electron basis set 6-311g(d,p) [31] (Table 3) are remarkably independent of the presence or absence of diffuse functions or solvent and are in excellent agreement with the experimental values. Furthermore, the calculated g-shifts relative to the free electron g-value allow unambiguous assignment of the experimental g-values as depicted in Figure 7b.…”

Section: F)supporting

confidence: 68%

Redox Behaviour of Cymantrene Fischer Carbene Complexes in Designing Organometallic Multi‐tags

Bezuidenhout

Westhuizen

Swarts

et al. 2014

Chemistry A European J

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All complexes showed that the redox potentials of carbene double bond reduction and Mn(I) oxidation were dependent on the type of Ar group, but only 3b showed resolved oxidations for the two Mn(I) centres. Surprisingly, Mn(I) oxidation occurs at lower potentials than ferrocenyl oxidation. Density functional theory (DFT) calculations were carried out to delineate the nature of the species involved in the oxidation and reduction processes and clearly confirm that oxidation of Mn(I) is favoured over that of ferrocene.

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Section: F)supporting

confidence: 68%

Redox Behaviour of Cymantrene Fischer Carbene Complexes in Designing Organometallic Multi‐tags

Bezuidenhout

Westhuizen

Swarts

et al. 2014

Chemistry A European J

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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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“…All the calculations were carried out using the B3LYP 18,19 functional and the 6-31+G(d,p) basis set. 20 A complete exploration of the potential energy surface E(φ,ψ) was performed by mapping the Ramachandran plot of Ac-Ac 6 c-NHMe. Calculations were performed on a grid of points on the (φ,ψ) space at 30° intervals, ω 1 and ω 2 being initially positioned at 180° in all cases.…”

Section: Methodsmentioning

confidence: 99%

Application of 1-Aminocyclohexane Carboxylic Acid to Protein Nanostructure Computer Design

Rodríguez-Ropero

Zanuy

Casanovas

et al. 2008

J. Chem. Inf. Model.

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Conformationally restricted amino acids are promising candidates to serve as basic pieces in redesigned protein motifs which constitute the basic modules in synthetic nanoconstructs. Here we study the ability of constrained cyclic amino acid 1-aminocyclohexane-1-carboxylic acid (Ac 6 c) to stabilize highly regular β-helical motifs excised from naturally occurring proteins. Calculations indicate that the conformational flexibility observed in both the ring and the main chain is significantly higher than that detected for other 1-aminocycloalkane-1-carboxylic acid (Ac n c, where n refers to the size of the ring) with smaller cycles. Incorporation of Ac 6 c into the flexible loops of β-helical motifs indicates that the stability of such excised building blocks as well as the nanoassemblies derived from them is significantly enhanced. Thus, the intrinsic Ac 6 c tendency to adopt folded conformations combined with the low structural strain of the cyclohexane ring confers the ability to both self-adapt to the β-helix motif and to stabilize the overall structure by absorbing part of its conformational fluctuations. Comparison with other Ac n c residues indicates that the ability to adapt to the targeted position improves considerably with the ring size, i.e. when the rigidity introduced by the strain of the ring decreases.

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Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18

Cited by 8,826 publications

References 5 publications

Redox Behaviour of Cymantrene Fischer Carbene Complexes in Designing Organometallic Multi‐tags

Redox Behaviour of Cymantrene Fischer Carbene Complexes in Designing Organometallic Multi‐tags

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

Application of 1-Aminocyclohexane Carboxylic Acid to Protein Nanostructure Computer Design

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