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Hybrid AOs and Polyatomic MOs
1.
Hybrid AOs and polyatomic MOs
CH101 Fall 2010 Boston University Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 1 Fall 2010, © 2010 Dan Dill dan@bu.edu
2.
Figures on slides 4‐9 are used with permission from
Clayden et al., Organic Chemistry (Oxford University Press, 2000), © 2007 Oxford University Press. Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 2 Fall 2010, © 2010 Dan Dill dan@bu.edu
3.
Hybridized AO’s account for
central atom shape Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 3 Fall 2010, © 2010 Dan Dill dan@bu.edu
4.
Central atom AO mixing: Hybrid AO’s Unmixed AO’s have the wrong central atom
geometry Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 4 Fall 2010, © 2010 Dan Dill dan@bu.edu
5.
An s and a p AO make
two sp hybrid AO’s 180o angle, for SN = 2 Two p’s are unchanged on each atom Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 5 Fall 2010, © 2010 Dan Dill dan@bu.edu
6.
sp hybrids account for
linear geometry 180o angle, for SN = 2 Two p’s are unchanged on each atom Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 6 Fall 2010, © 2010 Dan Dill dan@bu.edu
7.
An s and two p AO’s make
three sp2 hybrid AO’s 120o angle, for SN = 3 One p is unchanged on each atom Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 7 Fall 2010, © 2010 Dan Dill dan@bu.edu
8.
sp2 hybrids account for
trigonal planar geometry 120o angle, for SN = 3 One p is unchanged on each atom Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 8 Fall 2010, © 2010 Dan Dill dan@bu.edu
9.
An s and three p AO’s make
four sp3 hybrid AO’s 109o angle, for SN = 4 sp3 hybrids account for tetrahedral geometry Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 9 Fall 2010, © 2010 Dan Dill dan@bu.edu
10.
Examples
CO2, carbon dioxide H2CO, formaldehyde HCO2‐, formate SO2, sulfur dioxide Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 10 Fall 2010, © 2010 Dan Dill dan@bu.edu
11.
Polyatomic MO recipe
Overview • σ framework of single bonds and lone pairs • π framework of additional bond pairs • π framework can be delocalized (spread) over more than two atoms. Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 11 Fall 2010, © 2010 Dan Dill dan@bu.edu
12.
Polyatomic MO recipe
1. Use the Lewis structure to get – the number of electron pairs – make hybrid AO’s on each atom (except H) 2. Sketch the σ framework and place pairs – in each bonding σ MO – in each nonbonding hybrid AO 3. Sketch the π framework MO’s, – mark as bonding, nonbonding, antibonding – place remaining pairs (Auf Bau) – get the π bond order Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 12 Fall 2010, © 2010 Dan Dill dan@bu.edu
13.
σ framework
• Hybridization of terminal atoms the same as their central atom • Terminal H never hybridized • One pair in each hybrid AO σ bonding MO • One pair in each non‐bonded hybrid AO Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 13 Fall 2010, © 2010 Dan Dill dan@bu.edu
14.
CO2 sp σ framework
sp hybrids overlap to make two sp σ bonding MO’s, leaving two sp nonbonding AO’s. These can hold … Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 14 Fall 2010, © 2010 Dan Dill dan@bu.edu
15.
CO2 sp σ framework
sp hybrids overlap to make two sp σ bonding MO’s, leaving two sp nonbonding AO’s. These can hold … Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 15 Fall 2010, © 2010 Dan Dill dan@bu.edu
16.
CO2 sp σ framework
sp hybrids overlap to make two sp σ bonding MO’s, leaving two sp nonbonding AO’s. These can hold 4 pairs of electrons. Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 16 Fall 2010, © 2010 Dan Dill dan@bu.edu
17.
CO2 sp σ framework
sp hybrids overlap to make two sp σ bonding MO’s, leaving two sp nonbonding AO’s. These can hold 4 pairs of electrons. The remaining 4 pairs are in the … Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 17 Fall 2010, © 2010 Dan Dill dan@bu.edu
18.
CO2 π framework
Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 18 Fall 2010, © 2010 Dan Dill dan@bu.edu
19.
π framework
• Unused p AO’s form same number of π MO’s • Number of loops and AO overlap determine whether π MO is … – bonding (π) – nonbonding (πn) – antibonding (π*) Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 19 Fall 2010, © 2010 Dan Dill dan@bu.edu
20.
CO2 π framework
4 pairs are in the (delocalized) π framework 2 pairs in π (bonding) and 2 pairs in πn (nonbonding); bond order 2 Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 20 Fall 2010, © 2010 Dan Dill dan@bu.edu
21.
H2CO sp2 σ framework
6 pairs in Lewis structure, 5 pairs in σ framework, and so 1 pair in (localized) π framework. Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 21 Fall 2010, © 2010 Dan Dill dan@bu.edu
22.
H2CO π framework
1 pair in (localized) π framework 1 pair in π (bonding); bond order 1 Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 22 Fall 2010, © 2010 Dan Dill dan@bu.edu
23.
HCOO‐ sp2 σ
framework 9 pairs in Lewis structure, 7 pairs in σ framework, and so 2 pairs in (delocalized) π framework. Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 23 Fall 2010, © 2010 Dan Dill dan@bu.edu
24.
HCOO‐ π framework
2 pairs in (delocalized) π framework 1 pair in π (bonding) and 1 pair in πn (nonbonding); bond order 1 Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 24 Fall 2010, © 2010 Dan Dill dan@bu.edu
25.
SO2 sp2 σ
framework 9 pairs in Lewis structure, 7 pairs in σ framework, and so 2 pairs in (delocalized) π framework. Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 25 Fall 2010, © 2010 Dan Dill dan@bu.edu
26.
SO2 π framework
2 pairs in (delocalized) π framework 1 pair in π (bonding) and 1 pair in πn (nonbonding); bond order 1 Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 26 Fall 2010, © 2010 Dan Dill dan@bu.edu
27.
SO2 correlation diagram
Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 27 Fall 2010, © 2010 Dan Dill dan@bu.edu
28.
Do these on your own
HCOOH, formic acid allyl: [H2C=CH−CH2]−, anion; [H2C=CH−CH2]+, cation H2C=C=CH2, allene H2C=CH−CH=CH2, 1,3‐butadiene O3, ozone For each one, – Write the Lewis structure – Sketch the σ framework and assign its pairs – Sketch the π framework MO’s, identify localization or delocalization, bonding, nonbonding, antibonding, and assign its pairs, and get the π bond order Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 28 Fall 2010, © 2010 Dan Dill dan@bu.edu
29.
HCOOH, formic acid Formate, HCOO− π , is planar and has
– 9 pairs – 7 pairs in σ framework – 1 pair in a delocalized bonding π1 orbital – 1 pair in a delocalized nonbonding π2n orbital What about formic acid? – 9 pairs – 8 pairs in σ framework – 1 pair in localized bonding π1 orbital Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 29 Fall 2010, © 2010 Dan Dill dan@bu.edu
30.
H2C=CH−CH2, allyl (radical) What about allyl? Use −CH2 sp2, to have increased delocalization:
– 8 ½ pairs – 7 pairs in σ framework – 1 pair in delocalized bonding π1 orbital – ½ pair (1 electron) in delocalized nonbonding π2n orbital Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 30 Fall 2010, © 2010 Dan Dill dan@bu.edu
31.
[H2C=CH−CH2]+, allyl cation What about allyl cation?
– 8 pairs – 7 pairs in σ framework – 1 pair in delocalized bonding π1 orbital Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 31 Fall 2010, © 2010 Dan Dill dan@bu.edu
32.
[H2C=CH−CH2]−, allyl anion What about allyl anion? If −CH2
is sp3, then – 9 pairs – 8 pairs in σ framework – 1 pair in localized bonding π1 orbital If −CH2 is sp2, then – 7 pairs in σ framework – 1 pair in delocalized bonding π1 orbital – 1 pair in delocalized nonbonding π2n orbital Increased delocalization makes −CH2 is sp2 more stable (extension to recipe) Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 32 Fall 2010, © 2010 Dan Dill dan@bu.edu
33.
H2C=C=CH2, allene What about allene? –
8 pairs – 6 pairs in σ framework – 2 pair in two localized bonding π1 orbitals Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 33 Fall 2010, © 2010 Dan Dill dan@bu.edu
34.
H2C=CH−CH=CH2, 1,3‐butadiene What about 1,3‐butadiene? – 11 pairs
– 9 pairs in σ framework – 1 pair in delocalized bonding π1 orbital – 1 pair in delocalized bonding π2 orbital Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 34 Fall 2010, © 2010 Dan Dill dan@bu.edu
35.
O3, ozone What about ozone? –
9 pairs – 7 pairs in σ framework – 1 pair in delocalized bonding π1 orbital – 1 pair in delocalized nonbonding π2n orbital Ozone is polar. Why? The two electrons in the nonbonding MO are each only on the terminal O’s! Hybrid AO's and polyatomic MO's, CH101 8/8/2011 9:08 AM 35 Fall 2010, © 2010 Dan Dill dan@bu.edu