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Related Concept Videos

Stereoisomerism of Cyclic Compounds02:33

Stereoisomerism of Cyclic Compounds

In this lesson, we delve into the role of ring conformation and its stability, which determines the spatial arrangement and, consequently, the molecular symmetry and stereoisomerism of cyclic compounds. 1,2-Dimethylcyclohexane is used as a case study to evaluate the possible number of stereoisomers. Here, given the multiple (n = 2) chiral centers, there are 2n = 4 possible configurations that lack a plane of symmetry, as the ring skeleton exists in a non-planar chair conformation. In addition,...
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Isomerism in Complexes
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Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
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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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On the basis of mirror symmetry, stereoisomers of an organic molecule can be further classified into diastereomers and enantiomers. Diastereomers are stereoisomers that are not mirror images of each other. Substituted alkenes, such as the cis and trans isomers of 2-butene, are diastereomers, as these molecules exhibit different spatial orientations of their constituent atoms, are not mirror images of each other, and do not interconvert. Here, the interconversion is suppressed due to restricted...
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The Diels–Alder reaction is one of the robust methods for synthesizing unsaturated six-membered rings. The reaction involves a concerted cyclic movement of six π electrons: four π electrons from the diene and two π electrons from the dienophile.
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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.
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Isomerization of stilbene using enforced geometry optimization.

Jon Baker1, Krzysztof Wolinski

  • 1Parallel Quantum Solutions, 2013 Green Acres Road, Suite A, Fayetteville, Arkansas 72703, USA. baker@pqs-chem.com

Journal of Computational Chemistry
|July 21, 2010
PubMed
Summary
This summary is machine-generated.

Enforced geometry optimization (EGO) generated 10 new isomers of C(14)H(12) by applying external forces. This method also helps predict isomer stability and transition states.

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Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Quantum Chemistry

Background:

  • Investigating molecular structure and isomerism is crucial in chemistry.
  • Simulating molecular behavior under external forces presents computational challenges.

Purpose of the Study:

  • To explore structural isomerism in C(14)H(12) using a novel quantum chemical model.
  • To demonstrate the utility of enforced geometry optimization (EGO) in generating and characterizing isomers.
  • To provide vibrational data for key molecules and assess the accuracy of the EGO method.

Main Methods:

  • Utilized a recently proposed quantum chemical model, termed enforced geometry optimization (EGO).
  • Applied external forces to specific carbon atom pairs in cis-stilbene to induce structural changes.
  • Characterized generated structures as minima using vibrational analysis.
  • Calculated vibrational fundamentals for cis-stilbene, trans-stilbene, and 4a,4b-dihydrophenanthrene.

Main Results:

  • Generated 10 distinct structural isomers of C(14)H(12) starting from cis-stilbene.
  • Confirmed each isomer as a stable minimum through vibrational analysis.
  • EGO successfully provided initial guesses for transition states, aiding in stability assessment.
  • Achieved excellent agreement between calculated and experimental vibrational assignments for stilbenes (mean average deviation ≤ 5.0 cm(-1)).

Conclusions:

  • Enforced geometry optimization (EGO) is an effective method for discovering novel, potentially metastable molecular isomers.
  • The EGO method aids in understanding isomer interconversion pathways and stability.
  • The study provides valuable vibrational data for cis-stilbene, trans-stilbene, and 4a,4b-dihydrophenanthrene, validating the computational model.