厦门大学：《结构化学 Structural Chemistry》课程教学资源（电子教案）Chapter 01 The basic knowledge of quantum mechanics

Structural Chemistry 参考书： >厦门大学化学系物构组编 >P.W.Atkins >周公度编著，北京大学出版社 What is Chemistry The branch of natural science that deals with composition,structure, properties of substances and the changes they undergo

Structural Chemistry 参考书: >厦门大学化学系物构组编 > P.W. Atkins > 周公度编著, 北京大学出版社 What is Chemistry What is Chemistry The branch of natural science that deals with composition, structure, properties of substances and the changes they undergo

Types of substances Atoms Geometric Structure Molecules Clusters Size Congeries makes the difference Nano materials Electronic Structure Bulk materials Structure vs.Properties Structure determines properties Properties reflects structures

Types of substances Types of substances Atoms Molecules Clusters Congeries Nano materials Bulk materials Geometric Structure Size makes the difference Electronic Structure Structure determines properties Properties reflects structures Structure vs. Properties Structure vs. Properties

Inorganic Chemistry Material Science Organic Chemistry Surface Science Catalysis Life Science Electrochemistry Energy Science Bio-chemistry Environmental Science etc. etc. Structural Chemistry Role of Structural Chemistry in Surface Science

Structural Chemistry Structural Chemistry Inorganic Chemistry Organic Chemistry Catalysis Electrochemistry Bio-chemistry etc. Material Science Surface Science Life Science Energy Science Environmental Science etc. Role of Structural Chemistry Role of Structural Chemistry in Surface Science in Surface Science

fcc(100) fcc(111) fcc(775) fcc(1087) Surface structures of Pt single crystal CH AROMATIZATION CH CH +4H2 CH、 (111) CH CH2 CYCLIZATION CH2 CH-CH3 +4H2 Platinum (775 CH2 CH CH Catalyst CH3 CH2 CH2 Exess Ho Hexane ISOMERIZATION CHCCHCHCH CH (100) HYDROGENOLYSIS CH CH2 CH3 +CHa-CH CH (1087) Different surfaces do different chemistry

fcc(100) fcc(111) fcc(775) fcc(10 8 7) Surface structures of Pt single crystal (111) (775) (100) (10 8 7) Different surfaces do different chemistry

Surface Structure vs.Catalytic Activity N2+3H2→2NH3 500 (11 Fe single crystal, a 20atm/700K 100 073I SIS3HLNAS 50 《o0) 10 君 (1O) Role of Structural Chemistry in Material Science

418 1 25 Surface Structure vs. Catalytic Activity N2 + 3H2 ⎯→ 2NH3 Fe single crystal， 20atm/700K Role of Structural Chemistry Role of Structural Chemistry in Material Science in Material Science

C Crystal Structures Graphite Diamond Structures -Diamond:Insulator or wide bandgap semiconductor:-→-y→-→-→ ■Graphite:Planar structure:-→→-→ sp2 bonding ~2d metal (in plane) Structure makes the difference Other Carbon Crystal Structures “Buckyballs”(Cso) “Buckytubes”(nanotubes), other fullerenes-→→> Zheng LS(郑兰荪)，etal. Capturing the labile fullerene 50]as C50Cl10 SCIENCE304(5671):699-699APR302004

 Graphite & Diamond Structures Diamond: Insulator or wide bandgap semiconductor: →→→ →→→ Graphite: Planar structure: →→→ sp2 bonding ≈ 2d metal (in plane)  Other Carbon Crystal Structures “Buckyballs” (C60) →→→→→→ “Buckytubes” (nanotubes), other fullerenes →→→ C Crystal Structures C Crystal Structures Structure makes the difference Zheng LS (郑兰荪), et al. Capturing the labile fullerene[50] as C50Cl10 SCIENCE 304 (5671): 699-699 APR 30 2004

Role of Structural Chemistry in Life Science What do proteins do Proteins are the basis of how biology gets things done. As enzymes,they are the driving force behind all of the biochemical reactions which makes biology work. As structural elements,they are the main constituents of our bones,muscles,hair,skin and blood vessels. As antibodies,they recognize invading elements and allow the immune system to get rid of the unwanted invaders

Role of Structural Chemistry Role of Structural Chemistry in Life Science in Life Science What do proteins do ? Proteins are the basis of how biology gets things done. • As enzymes, they are the driving force behind all of the biochemical reactions which makes biology work. • As structural elements, they are the main constituents of our bones, muscles, hair, skin and blood vessels. • As antibodies, they recognize invading elements and allow the immune system to get rid of the unwanted invaders

What are proteins made of Proteins are necklaces of amino acids,i.e.long chain molecules Primary protein structure is sequence of a chain of amino acide Amino Acids NH H- C-COOH Amino Acid Objective of Structural Chemistry 1)Determining the structure of a known substance 2)Understanding the structure- property relationship 3)Predicting a substance with specific structure and property

What are proteins made of ? • Proteins are necklaces of amino acids, i.e. long chain molecules. Objective of Structural Chemistry Objective of Structural Chemistry 1) Determining the structure of a known substance 2) Understanding the structure￾property relationship 3) Predicting a substance with specific structure and property

Outline Chapter 1 The basic knowledge of quantum mechanics Chapter 2 Atomic structure Chapter 3 Symmetry Chapter 4 Diatomic molecules Chapter 5/6 Polyatomic structures Chapter 7 Basics of Crystallography Chapter 8 Metals and Alloys Chapter 9 lonic compounds Chapter 1 The basic knowledge of quantum mechanics

Chapter 1 The basic knowledge of quantum mechanics Chapter 2 Atomic structure Chapter 3 Symmetry Chapter 4 Diatomic molecules Chapter 5/6 Polyatomic structures Chapter 7 Basics of Crystallography Chapter 8 Metals and Alloys Chapter 9 Ionic compounds Outline Outline Chapter 1 The basic knowledge of quantum mechanics

1.1 The failures of classical physics Classical physics:(prior to 1900) Newtonian classical mechanics Maxell's theory of electromagnetic waves Thermodynamics and statistical physics 1.1.1 Black-body radiation

1.1 The failures of classical physics • Classical physics: (prior to 1900) Newtonian classical mechanics Maxell’s theory of electromagnetic waves Thermodynamics and statistical physics 1.1.1 Black-body radiation