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Hydrogen Bonds01:04

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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
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Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
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Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
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Hybridization of Atomic Orbitals I03:24

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Introduction to Chemical Bonds01:01

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Chemical Bonds
The electrons of the outermost energy level determine the energetic stability of the atom and its tendency to form chemical bonds with other atoms. The innermost electron shell has a maximum capacity of two electrons, but the next two electron shells can each have a maximum of eight electrons. This is known as the octet rule, which states that, with the exception of the innermost shell, atoms are most stable energetically when they have eight electrons in their valence shell, the...
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Cohesion01:07

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Cohesion is the attraction between molecules of the same type, such as water molecules. Water molecules have an overall neutral charge but are polar molecule. An oxygen atom in one water molecule has a partial negative charge that can bind to a hydrogen atom with a partial positive charge in a second water molecule, forming a hydrogen bond. Each water molecule can form up to four hydrogen bonds with other water molecules. Hydrogen bonds are responsible for water's cohesive nature.
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sp3d and sp3d 2 Hybridization
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Methane Hydrate Crystallization on Sessile Water Droplets
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Hydrogen bonds in methane-water clusters.

Juan-Ramón Salazar-Cano1, Alfredo Guevara-García1, Rubicelia Vargas1

  • 1Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, C. P. 09340, México City, Mexico. jgo@xanum.uam.mx.

Physical Chemistry Chemical Physics : PCCP
|August 6, 2016
PubMed
Summary
This summary is machine-generated.

Methane-water clusters prefer compact structures over clathrate-like ones, potentially existing on Mars up to 179 K. Hydrogen bonding shifts from methane-water to water-water interactions in these clusters.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Astrochemistry

Background:

  • Hydrogen bonds are crucial in molecular interactions.
  • Understanding methane-water clusters is key to astrochemistry and planetary science.

Purpose of the Study:

  • To characterize hydrogen bonding in methane-water (CH4-(H2O)12) clusters.
  • To investigate the structural preferences and stability of these clusters.
  • To assess the potential presence of these clusters in extraterrestrial environments like Mars.

Main Methods:

  • Utilized quantum chemistry tools for structure searching and optimization.
  • Employed a stochastic search to identify candidate structures.
  • Applied convex-hull polygon criterion and gradient-based optimization (Kohn-Sham scheme).
  • Analyzed structures using second-order many-body perturbation theory (MP2/6-311++G(d,p)).

Main Results:

  • Identified 54 stable local minima on the potential energy surface.
  • Observed a preference for compact water cluster structures over clathrate-like forms.
  • Determined that CH4-(H2O)12 clusters are stable up to 179 K.
  • Found strengthened water-water hydrogen bonds and weakened methane-water hydrogen bonds within the clusters.

Conclusions:

  • Methane-water clusters exhibit distinct structural and bonding characteristics.
  • The findings support the hypothesis of methane-water cluster presence on Mars.
  • Highlights limitations of common geometrical criteria for hydrogen bond detection.