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As such, the predicted shape and bond angle of sp 3 hybridization is tetrahedral and 109.5°. This is in open agreement with the true bond angle of 104.45°. The difference between the predicted bond angle and the measured bond angle is traditionally explained by the electron repulsion of the two lone pairs occupying two sp 3 hybridized orbitals.
In order to flatten the steep learning curve aqion provides an introduction to fundamental water-related topics in form of a "chemical pocket calculator". Second. The program mediates between two terminological concepts: The calculations are performed in the "scientific realm" of thermodynamics (activities, speciation, log K values, ionic ...
A bond angle is the geometric angle between two adjacent bonds. Some common shapes of simple molecules include: Linear: In a linear model, atoms are connected in a straight line. The bond angles are set at 180°. For example, carbon dioxide and nitric oxide have a linear molecular shape.
Walsh originally constructed his diagrams by plotting what he described as "orbital binding energies" versus bond angles.What Walsh was actually describing by this term is unclear; some believe he was in fact referring to ionization potentials, however this remains a topic of debate. [19]
In computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent. The models are determined from quantum mechanics, molecular mechanics, experimental results, and these combinations. To imitate a specific nature of molecules, many types of ...
The first theoretical study of the water dimer was an ab initio calculation published in 1968 by Morokuma and Pedersen. [10] Since then, the water dimer has been the focus of sustained interest by theoretical chemists concerned with hydrogen bonding—a search of the CAS database up to 2006 returns over 1100 related references (73 of them in 2005).
Structure of an octahedral metal aquo complex. Chromium(II) ion in aqueous solution. Most aquo complexes are mono-nuclear, with the general formula [M(H 2 O) 6] n+, with n = 2 or 3; they have an octahedral structure. The water molecules function as Lewis bases, donating a pair of electrons to the metal ion and forming a dative covalent bond ...
The hydrogen bond is also responsible for many of the physical and chemical properties of compounds of N, O, and F that seem unusual compared with other similar structures. In particular, intermolecular hydrogen bonding is responsible for the high boiling point of water (100 °C) compared to the other group-16 hydrides that have much weaker ...