Structure & Reactivity

• O Atomic Radii
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• O Atomic Number
• O Atom

O Atomic Radii

Nuclear Magnetic Resonance Spectroscopy

Formal charge is determined by assuming that all bonding electrons are shared equally by the bonded atoms. If you draw a dot structure showing the sulfur atom single bonded to each of the four oxygen atoms, the formal charge on each oxygen atom is. Since the Oxygen has a total of 10 electrons, that means that the 1st shell is filled, 2 electrons, and the second shell also filled, 8 electrons. If all shells are filled, that means the oxygen must be an ion. An Oxygen ion is called an Oxide. It cant be an atom because pure oxygen atom has 8 electrons. Teletype for Atom. Great things happen when developers work together—from teaching and sharing knowledge to building better software. Teletype for Atom makes collaborating on code just as easy as it is to code alone, right from your editor.

Oxygen atom has less electrons than O-, so it has a 'more' effective + charge. So the O atom would attract e- better and therefore would exert a more exothermic reaction (O atom is more negative). THE MORE THE NEGATIVE ELECTRON AFFINITY, THE MORE EXOTHERMIC (MORE ENERGY RELEASED), THEREFORE HIGHER ELECTRON AFFINITY. Hope that helps. Number Density Given Atom Fraction (Abundance) Oftentimes, it is necessary to compute the concentration of an individual isotope j given its fractional presence (abundance) γj in the element Total number of atoms of the element Number of atoms of isotope j j (5) Many times, the fraction γj is stated as an atom percent, which is abbreviated a.

NMR5. Factors in Chemical Shift: Electronegativity

Electronegativity is a second factor that influences NMR spectra. The frequency of radio waves absorbed by an atom depends on the magnetic field experienced at the nucleus. The magnetic field experienced at the nucleus depends on the amount of electron density around the atom. Consequently:

• the more electron density present, the further upfield the shift in the spectrum.
• the less electron density present around the atom, the further downfield the shift.

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Tributylamine has an NMR spectrum with four peaks, one for each inequivalent carbon in the structure. These peaks are spread out just a little bit more than in a hydrocarbon; there are more peaks showing up further downfield. The carbon next to the nitrogen is the one that shows up furthest downfield.

Figure NMR7.¹³C NMR spectrum of tributylamine.

Source: SDBSWeb : http://riodb01.ibase.aist.go.jp/sdbs/ (National Institute of Advanced Industrial Science and Technology of Japan, 15 August 2008)

• usually, a tetrahedral carbon shows up in the upfield half of the spectrum.
• the region from about 0 to 100 ppm can be thought of as the sp³ window.
• an electronegative atom moves a peak further downfield within the sp³ window.

O Atomic Number

Dibutyl ether has peaks that show up even further downfield. As in tributylamine, the carbon next to the heteroatom, in this case an oxygen, shows up the furthest downfield. The other carbons in the chain also show up a little farther downfield than they would in butane, but the further from the oxygen they are, the less effect the oxygen has on them. This is a typical inductive effect. In an inductive effect, atoms have an effect on each other through sigma bonds, but the further apart the atoms are the smaller the effect. Death proof soundtrack related albumsfasrhip.

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Figure NMR8.¹³C NMR spectrum of butyl ether.

Source: SDBSWeb : http://riodb01.ibase.aist.go.jp/sdbs/ (National Institute of Advanced Industrial Science and Technology of Japan, 15 August 2008)

O Atom

Notice that the absorbance of a carbon next to an oxygen atom was shifted even more to the left than a carbon next to a nitrogen atom. The more electronegative the neighbour, the greater the effect. You would probably expect a less electronegative neighbour than carbon will result in a shift to the right, and generally that's the case.

In summary:

• electronegative elements draw attached carbons downfield.
• the more electronegative the element, the farther downfield the attached carbon.
• electronegative elements also have an effect on atoms further down the chain, drawing them downfield.
• the farther the atom is from the electronegative atom, the smaller the effect.
• the effect of electronegative atoms on their neighbours is called an inductive effect.

Methane (CH₄) absorbs at about 5 ppm in the ¹³C NMR spectrum. Chloromethane absorbs at about 30 ppm. Since chlorine is about as electronegative as nitrogen, the effect of a chlorine or a nitrogen on an attached carbon are similar.

Dichloromethane or methylene chloride (CH₂Cl₂) shows up at about 55 ppm, and trichloromethane or chloroform (CHCl₃) at about 80 ppm. The more bonds there are to an electronegative element, the further downfield the carbon absorbs. In the case of a chlorinated carbon, each additional chlorine moves the peak about 25 ppm further downfield.

• the effect of electronegativity is additive.
• the more electronegative elements attached to a carbon, the farther downfield it absorbs.

These trends are also seen among sp² carbons. An oxygen atom attached to an sp² carbon results in a downfield shift, to about 160 ppm. On the other hand, if a trigonal planar carbon is double bonded to an oxygen atom, the shift can be much farther; it actually ranges from 160 to 210 ppm, depending on what else is attached to the carbon, and is most commonly seen around 180 ppm.

Problem NMR5.1.

Suggest an assignment for the following ¹³C NMR peaks:

a) 12 ppm b) 58 ppm c) 22 ppm d) 41 ppm

Problem NMR5.2.

Draw the predicted ¹³C NMR spectra for the following compounds.

This site is written and maintained by Chris P. Schaller, Ph.D., College of Saint Benedict / Saint John's University (with contributions from other authors as noted). It is freely available for educational use.

Structure & Reactivity in Organic, Biological and Inorganic Chemistry by Chris Schaller is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported License.

Send corrections to cschaller@csbsju.edu

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