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Related Concept Videos

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

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A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
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Structures of Solids02:22

Structures of Solids

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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

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When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
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X-ray Crystallography02:18

X-ray Crystallography

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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

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Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single...
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Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

10.3K
The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
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Lattice Vibrations of Antiparallel Chain Sheet Structures.

Bruno M Fanconi1

  • 1Institute for Materials Research, National Bureau of Standards, Washington, D.C. 20234.

Journal of Research of the National Bureau of Standards. Section A, Physics and Chemistry
|September 27, 2021
PubMed
Summary

New methods calculate normal coordinate vibrations for helical polymers in isolated and solid-state structures. This approach uses Cartesian coordinates and internal force fields to model polymer dynamics.

Keywords:
Antiparallel chain sheet structureshoneycomb latticelattice vibrations

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Area of Science:

  • Polymer Physics
  • Solid-State Chemistry
  • Computational Chemistry

Background:

  • Understanding polymer vibrations is crucial for predicting material properties.
  • Existing methods may not fully capture the complexities of helical and sheet structures.

Purpose of the Study:

  • To develop a robust computational method for calculating normal coordinate vibrations.
  • To apply this method to helical homopolymers and antiparallel sheet structures.
  • To demonstrate the method's versatility with a honeycomb lattice example.

Main Methods:

  • Formulating dynamical equations in Cartesian displacement coordinates.
  • Utilizing an internal coordinate harmonic force field.
  • Deriving specific dynamical equations for complex polymer structures.

Main Results:

  • Successful development of a method for calculating normal coordinate vibrations.
  • Application to both isolated helical polymers and solid-state sheet structures.
  • Derivation of the dynamical equations for the honeycomb lattice.

Conclusions:

  • The developed method provides a powerful tool for analyzing polymer vibrations.
  • It is applicable to diverse polymer architectures, including helical and sheet forms.
  • The approach facilitates the study of solid-state polymer dynamics.