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On the Power of Geometry over Tetrel Bonds.

ABSTRACT: Tetrel bonds are noncovalent interactions formed by tetrel atoms (as ?-hole carriers) with a Lewis base. Here, we present a computational and molecular orbital study on the effect of the geometry of the substituents around the tetrel atom on the ?-hole and on the binding strengths. We show that changing the angles between substituents can dramatically increase bond strength. In addition, our findings suggest that the established Sn > Ge > Si order of binding strength can be changed in sufficiently distorted molecules due to the enhancement of the charge transfer component, making silicon the strongest tetrel donor.

SUBMITTER: Solel E

PROVIDER: S-EPMC6278272 | biostudies-other | 2018 Oct

REPOSITORIES: biostudies-other

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On the Power of Geometry over Tetrel Bonds.

Solel Ephrath E Kozuch Sebastian S

Molecules (Basel, Switzerland) 20181024 11

Tetrel bonds are noncovalent interactions formed by tetrel atoms (as σ-hole carriers) with a Lewis base. Here, we present a computational and molecular orbital study on the effect of the geometry of the substituents around the tetrel atom on the σ-hole and on the binding strengths. We show that changing the angles between substituents can dramatically increase bond strength. In addition, our findings suggest that the established Sn > Ge > Si order of binding strength can be changed in sufficient ...[more]

PMID: 30352983

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Dual Geometry Schemes in Tetrel Bonds: Complexes between TF₄ (T = Si, Ge, Sn) and Pyridine Derivatives.

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| S-EPMC6359171 | biostudies-literature

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| S-EPMC8848332 | biostudies-literature

Estimation of intraocular lens position from full crystalline lens geometry: towards a new generation of intraocular lens power calculation formulas.

Project description:In a cataract surgery, the opacified crystalline lens is replaced by an artificial intraocular lens (IOL). To optimize the visual quality after surgery, the intraocular lens to be implanted must be selected preoperatively for every individual patient. Different generations of formulas have been proposed for selecting the intraocular lens dioptric power as a function of its estimated postoperative position. However, very few formulas include crystalline lens information, in most cases only one-dimensional. The present study proposes a new formula to preoperatively estimate the postoperative IOL position (ELP) based on information of the 3-dimensional full shape of the crystalline lens, obtained from quantitative eye anterior segment optical coherence tomography imaging. Real patients were measured before and after cataract surgery (IOL implantation). The IOL position and the postoperative refraction estimation errors were calculated by subtracting the preoperative estimations from the actual values measured after surgery. The proposed ELP formula produced lower estimation errors for both parameters -ELP and refraction- than the predictions obtained with standard state-of-the-art methods, and opens new avenues to the development of new generation IOL power calculation formulas that improve refractive and visual outcomes.

| S-EPMC6026180 | biostudies-literature

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