An Introduction to Molecular Orbitals Book

	Introduction
I	Introduction to Atomic and Molecular Structure
1	From the periodic table to molecules	3
1.1	The periodic classification	3
1.2	Lewis' theory and Lewis structures	6
1.3	Resonance or mesomerism	14
1.4	Molecular geometry	18
2	Properties of atoms	29
2.1	Elements of quantum mechanics	29
2.2	The hydrogen atom	32
2.3	Many-electron atoms	45
2.4	The periodic classification of the elements	51
2.5	Electronic parameters of many-electron atoms	54
2.6	Evolution of atomic properties	57
II	Building Up Molecular Orbitals and Electronic Structure
3	Interaction of two atomic orbitals on different centers	73
3.1	Basic approximations	73
3.2	Construction of MOs	75
3.3	Application to some simple diatomic molecules	83
3.4	Overlap and symmetry	87
3.5	Application of symmetry ideas to some polyatomic molecules	93
4	The fragment orbital method; application to some model systems	101
4.1	Molecular orbitals of some model systems, H[subscript n]	102
4.2	Influence of electronegativity on the form and energy of the molecular orbitals	120
	Appendix: Degenerate orbitals	126
5	Interactions between two fragment orbitals: linear AH[subscript 2], trigonal AH[subscript 3], and tetrahedral AH[subscript 4]	128
5.1	Linear AH[subscript 2] molecules	129
5.2	Trigonal planar molecules	133
5.3	Tetrahedral AH[subscript 4] molecules	139
	Appendix: Analogous orbitals	148
6	Interactions between three fragment orbitals: AH, bent AH[subscript 2] and pyramidal AH[subscript 3]	150
6.1	Rules for the interaction of three orbitals	150
6.2	Electronic structure of AH molecules	152
6.3	Bent AH[subscript 2] molecules	162
6.4	Pyramidal AH[subscript 3] molecules	167
7	Interactions between four fragment orbitals: the diatomic molecules A[subscript 2] and AB	176
7.1	Homonuclear diatomics, A[subscript 2]	177
7.2	Heteronuclear diatomic molecules, AB	190
	Appendix: The number of bonds (bond order) in diatomic molecules	196
8	Large molecules	197
8.1	MOs of acetylene, ethylene and ethane	197
8.2	Conjugated polyenes	207
	Appendix: Bond localization	218
III	Introduction to the Study of the Geometry and Reactivity of Molecules
9	Orbital correlation diagrams: the model systems H[subscript 3][superscript +] and H[subscript 3][superscript -]	223
9.1	Rules for drawing orbital correlation diagrams	224
9.2	Orbital correlation diagram for bending H[subscript 3]	226
9.3	Geometry of H[subscript 3][superscript +]	228
9.4	Geometry of H[subscript 3][superscript -] and the rule of the highest occupied MO	230
10	Geometry of AH[subscript 2] and AH[subscript 3] molecules	236
10.1	AH[subscript 2] molecules	236
10.2	AH[subscript 3] molecules	243
10.3	Extension to more complex molecules	249
11	Molecular geometry using fragment molecular orbitals	253
11.1	Two- and four-electron interactions	253
11.2	Model examples of H[subscript 3][superscript +] and H[subscript 3][superscript -]	255
11.3	Hyperconjugation	258
11.4	The s-cis and s-trans conformations of butadiene	265
12	An introduction to the study of chemical reactivity	271
12.1	Description of a chemical reaction	271
12.2	The frontier orbital approximation	274
12.3	Cycloaddition reactions	279
12.4	Further aspects of the [2 + 2] cycloaddition	282
12.5	Examples of ionic reactions	286
IV	Problems
	Problem 1. Stabilization of a planar tetravalent carbon atom via [pi] effects	297
	Problem 2. Nucleophilic attack on a carbonyl group	300
	Problem 3. Structure and reactivity of substituted cyclopropanes	304
	Problem 4. Conformational consequences of hyperconjugation	307
	Bibliography	311
	Answers to Exercises	313
	Index	333