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Related Concept Videos

π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
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Basicity of Heterocyclic Aromatic Amines01:25

Basicity of Heterocyclic Aromatic Amines

Heterocyclic amines, where the N atom is a part of an alicyclic system, are similar in basicity to alkylamines. Interestingly, the heterocyclic amine having a nitrogen atom as part of an aromatic ring has much less basicity than its corresponding alicyclic counterpart. For this reason, as presented in Figure 1, piperidine (pKb = 2.8) is significantly more basic than pyridine (pKb = 8.8).
Alkynes to Aldehydes and Ketones: Hydroboration-Oxidation02:47

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Introduction
One of the convenient methods for the preparation of aldehydes and ketones is via hydration of alkynes. Hydroboration-oxidation of alkynes is an indirect hydration reaction in which an alkyne is treated with borane followed by oxidation with alkaline peroxide to form an enol that rapidly converts into an aldehyde or a ketone. Terminal alkynes form aldehydes, whereas internal alkynes give ketones as the final product.
Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation02:24

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π Electron Effects on Chemical Shift: Overview01:27

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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0, resulting in...

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Related Experiment Video

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

Initial hydrogenations of pyridine on MoP(001): a density functional study.

Yang Li1, Wenyue Guo, Houyu Zhu

  • 1College of Science, China University of Petroleum Qingdao, Shandong 266555, PR China.

Langmuir : the ACS Journal of Surfaces and Colloids
|January 20, 2012
PubMed
Summary

The study reveals that surface hydrogen atoms are the most effective for pyridine hydrogenation on MoP(001). While H2S and SH can provide hydrogen, their effectiveness is limited, with H2S potentially inhibiting the reaction.

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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
14:11

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

Area of Science:

  • Catalysis
  • Surface Science
  • Computational Chemistry

Background:

  • Pyridine hydrogenation is crucial for synthesizing valuable chemicals.
  • Understanding the role of different hydrogen species and surface interactions is key to optimizing catalytic processes.
  • Molybdenum phosphide (MoP) surfaces are promising catalysts for hydrogenation reactions.

Purpose of the Study:

  • To investigate the initial hydrogenation pathways of pyridine on the MoP(001) surface.
  • To identify the most effective hydrogen species for pyridine hydrogenation.
  • To elucidate the preferred adsorption modes and reaction mechanisms.

Main Methods:

  • Self-consistent periodic density functional theory (DFT) calculations were employed.
  • The interactions of various hydrogen species (H2, H2S, SH) with the MoP(001) surface were analyzed.
  • Adsorption modes and hydrogenation energy barriers were systematically evaluated.

Main Results:

  • Surface hydrogen atoms are the most efficient for pyridine hydrogenation, proceeding via 3-monohydropyridine and 3,5-dihydropyridine intermediates.
  • Pyridine adsorption in a side-on η(5) configuration on MoP(001) facilitates hydrogenation.
  • Hydrogenation using adsorbed H2S involves higher barriers, while adsorbed SH shows lower barriers but limited promotion effects; H2S adsorption can suppress pyridine hydrogenation.

Conclusions:

  • Surface hydrogen atoms are the optimal hydrogen source for pyridine hydrogenation on MoP(001).
  • The Langmuir-Hinshelwood mechanism involving surface hydrogen atoms is the most favorable pathway.
  • While SH offers lower barriers, its promoting effect is constrained, and H2S can hinder the reaction.