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Related Concept Videos

Structural Isomerism02:34

Structural Isomerism

21.7K
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
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Effects of Temperature on Free Energy02:11

Effects of Temperature on Free Energy

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The spontaneity of a process depends upon the temperature of the system. Phase transitions, for example, will proceed spontaneously in one direction or the other depending upon the temperature of the substance in question. Likewise, some chemical reactions can also exhibit temperature-dependent spontaneities. To illustrate this concept, the equation relating free energy change to the enthalpy and entropy changes for the process is considered:
28.2K
Isomerism02:43

Isomerism

23.2K
Isomers are molecules with the same molecular formula but different structural arrangements. Isomers can be further classified into constitutional isomers and stereoisomers. Constitutional isomers differ in the connectivity of their constituent atoms. For example, 2-butanol and diethyl ether are constitutional isomers, as they have the same chemical formula, C4H10O, but differ in the connectivity of the carbon and oxygen atoms. Constitutional isomers have different physical and chemical...
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Atomic Spectroscopy: Effects of Temperature01:27

Atomic Spectroscopy: Effects of Temperature

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Atomization, converting samples into gas-phase atoms and ions, is essential for atomic spectroscopy. The flame temperature required for atomization affects the efficiency of the atomic spectroscopic methods by increasing the atomization efficiency and the relative population of the excited and ground states.
At thermal equilibrium, the relative populations of excited and ground state atoms can be estimated using the Maxwell–Boltzmann distribution. For example, an increase in temperature...
898
Isomerism in Alkenes02:01

Isomerism in Alkenes

14.9K
Alkenes like 1-butene and 2-butene exhibit constitutional isomerism, as they differ in the position of the double bond. Further, 2-butene exhibits stereoisomerism and exists as two distinct compounds differing in spatial arrangement.
An isomer is called cis-2-butene when the methyl groups are on the same side of the double bond, and the other stereoisomer, in which methyl groups are on the opposite side of the double bond, is called trans-2-butene. The cis and trans stereoisomers are not...
14.9K
Disubstituted Cyclohexanes: cis-trans Isomerism02:37

Disubstituted Cyclohexanes: cis-trans Isomerism

14.1K
Depending upon the different spatial orientation of the substituents, the disubstituted cycloalkanes exhibit two types of stereoisomers. The cis isomers have the substituents on the same side of the ring, whereas the trans isomers have the substituents on the opposite sides. These stereoisomers exhibit different physical properties and cannot be interconverted without breaking the carbon-carbon bonds.
In cyclohexane, the substituents can occupy different positions generating distinct isomers....
14.1K

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Synthesis of Near-Infrared Emitting Gold Nanoclusters for Biological Applications
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Temperature and isomeric effects in nanoclusters.

Valeri G Grigoryan1, Michael Springborg

  • 1Physical and Theoretical Chemistry, University of Saarland, 66123, Saarbrücken, Germany. m.springborg@mx.uni-saarland.de.

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|February 23, 2019
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Summary
This summary is machine-generated.

Quantum mechanics reveals how cluster thermodynamics are influenced by potential energy surface minima. Vibrations significantly impact cluster stability and magic number properties, even at absolute zero.

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Area of Science:

  • Quantum mechanics
  • Thermodynamics
  • Materials science

Background:

  • Canonical thermodynamics of clusters are typically studied assuming a single potential energy surface minimum.
  • Understanding cluster stability and properties requires considering complex potential energy landscapes.

Purpose of the Study:

  • To determine cluster thermodynamics quantum mechanically considering multiple potential energy surface minima.
  • To investigate the impact of vibrations and isomeric effects on cluster stability and magic number phenomena.

Main Methods:

  • Utilized the superposition approximation for quantum mechanical thermodynamic calculations.
  • Analyzed thermodynamic properties of copper clusters (CuN, N=2-150) across various sizes, temperatures, and isomer counts.
  • Examined Helmholtz free energy to identify magic clusters at different temperatures.

Main Results:

  • Demonstrated that cluster vibrations significantly affect stability, even at low temperatures and T=0 K.
  • Showed that zero-point corrections alter isomer energetic ordering, leading to oscillatory heat capacity.
  • Revealed that magic cluster behavior is temperature-dependent, with clusters potentially changing magic status with temperature.

Conclusions:

  • The study provides a robust quantum mechanical framework for cluster thermodynamics applicable to multiple potential energy surface minima.
  • Vibrational effects and isomerism are crucial for accurate predictions of cluster stability and properties.
  • The concept of magic clusters is strongly dependent on temperature, necessitating careful consideration in nanocluster research.