Norman L Allinger
Molecular Structure
Understanding Steric and Electronic Effects from Molecular Mechanics
Norman L Allinger
Molecular Structure
Understanding Steric and Electronic Effects from Molecular Mechanics
- Gebundenes Buch
- Merkliste
- Auf die Merkliste
- Bewerten Bewerten
- Teilen
- Produkt teilen
- Produkterinnerung
- Produkterinnerung
Written by a founding father of computational chemistry, Structure and Properties of Organic Molecules provides organic, physical, computational, pharmaceutical/medicinal, and polymer chemists with a strong understanding of the structure and properties of organic molecules by bringing together the computational methods and the experimental methods commonly used for studies of molecular structure. Both a useful text and self-teaching guide, coverage includes experimental structures from electron, neutron, X-ray diffraction, microwave spectroscopy, and computational structures, ab initio,…mehr
Andere Kunden interessierten sich auch für
- Jaemoon YangSix-Membered Transition States in Organic Synthesis212,99 €
- Andrea TrabocchiDiversity-Oriented Synthesis183,99 €
- Steven M. BachrachComputational Organic Chemistry140,99 €
- Kenny B. LipkowitzReviews Computational V22288,99 €
- Peter G. M. WutsGreene's Protective Groups in Organic Synthesis114,99 €
- Linker Strategies in Solid-Phase Organic Synthesis283,99 €
- Igor V. AlabuginStereoelectronic Effects102,99 €
-
-
-
Written by a founding father of computational chemistry, Structure and Properties of Organic Molecules provides organic, physical, computational, pharmaceutical/medicinal, and polymer chemists with a strong understanding of the structure and properties of organic molecules by bringing together the computational methods and the experimental methods commonly used for studies of molecular structure. Both a useful text and self-teaching guide, coverage includes experimental structures from electron, neutron, X-ray diffraction, microwave spectroscopy, and computational structures, ab initio, semi-emperitcal molecular orbital, and molecular mechanics calculations.
Hinweis: Dieser Artikel kann nur an eine deutsche Lieferadresse ausgeliefert werden.
Hinweis: Dieser Artikel kann nur an eine deutsche Lieferadresse ausgeliefert werden.
Produktdetails
- Produktdetails
- Verlag: John Wiley & Sons / Wiley
- Seitenzahl: 356
- Erscheinungstermin: 2. August 2010
- Englisch
- Abmessung: 241mm x 159mm x 27mm
- Gewicht: 656g
- ISBN-13: 9780470195574
- ISBN-10: 0470195576
- Artikelnr.: 29337362
- Verlag: John Wiley & Sons / Wiley
- Seitenzahl: 356
- Erscheinungstermin: 2. August 2010
- Englisch
- Abmessung: 241mm x 159mm x 27mm
- Gewicht: 656g
- ISBN-13: 9780470195574
- ISBN-10: 0470195576
- Artikelnr.: 29337362
Norman L Allinger received his BS from the University of California, Berkeley, in 1951 and his PhD from the University of California, Los Angeles, in 1954. He was on the faculty at Wayne State University before coming to the University of Georgia as Research Professor in 1969. He is known for his use of computational chemistry, especially molecular mechanics, to solve a variety of chemical problems. He is the senior author of the MM2, MM3, and MM4 molecular mechanics software packages.
Foreword. Preface. Acknowledgments. 1 INTRODUCTION. What, Exactly, is a
Molecular Structure? References. 2 EXPERIMENTAL MOLECULAR STRUCTURES.
Electron Diffraction. Microwave Spectroscopy. X-Ray Crystallography. The
Phase Problem. Rigid-Body Motion. Molecular Mechanics in Crystallography.
Neutron Diffraction. Nuclear Magnetic Resonance Spectra 19. Bond Lengths
Depend on Method Used to Determine Them. References. 3 MOLECULAR STRUCTURES
BY COMPUTATIONAL METHODS. A Brief History of Computers. Computational
Methods. Semiempirical Quantum Mechanical Methods. Self-Consistent Field
Method. Ab Initio Methods. Density Functional Theory. Molecular Mechanics.
References. 4 MOLECULAR MECHANICS OF ALKANES. Potential Energy Surface.
Force Constant Matrix. Diagonal Part. Vibrational Spectra. Off-Diagonal
Part. Stretch-Bend Effect. Urey-Bradley Force Field. van der Waals Forces.
Dr. Miller's Nuclear Explosion. van der Waals Interactions between
Nonidentical Atoms. Congested Molecules. Tetracyclododecane. Vibrational
Motions of Compressed Hydrogens. Other Very Short H···H Distances. Alkanes
Summary. Extension of The Alkane Force Field. Alkenes. Functional Groups in
Molecular Mechanics. References. 5 CONJUGATED SYSTEMS. Introduction.
Structures of Conjugated Hydrocarbons. in-[3¯4,10][7]Metacyclophane.
Aromatic Compounds. Simple Benzenoid Compounds. Corannulene. C60-Fullerene.
Aromaticity. Cyclooctatetraene. [10]-[16]Annulenes. [18]Annulene.
Triquinacene (Homoaromaticity). Electronic Spectra. Structures of
Conjugated Heterocycles. Porphyrins. References. 6 "EFFECTS" IN ORGANIC
CHEMISTRY. Electronegativity Effect. Electronegativity Effect on Bond
Lengths. Electronegativity Effect on Bond Angles. C-H Bond Length versus
Vibrational Frequency. Hyperconjugation. Baker-Nathan Effect. References. 7
MORE "EFFECTS"--NEGATIVE HYPERCONJUGATION. Bohlmann Effect. Anomeric
Effect. Dimethoxymethane. Energetic Effects. Structural Effects. Angle
Effects. 2-Methoxytetrahydropyran. ±-Halo Ketone Effect. Molecular
Mechanics Model. Energetics. Summary. References. 8 ADDITIONAL
STEREOCHEMICAL EFFECTS IN CARBOHYDRATES. Glucose. Gauche Effect.
Polyoxyethylene (POE). Delta-Two Effect. Glucose Diastereomers. Cellobiose
Analog. External Anomeric Torsional Effect. References. 9 LEWIS BONDS.
Hydrogen Bonds. Quantum Mechanical Description of a Hydrogen Bond. Hydrogen
Bonding Models in Molecular Mechanics. Hydrogen Fluoride Dimer. Water
Dimer. Methanol Dimer. Ethylene Glycol. Other Lewis Bonds. Amine-Carbonyl
Interactions. References. 10 CRYSTAL STRUCTURE CALCULATIONS. Crystalline
Phase. Anticipation of Unit Cell. A Priori Calculations of Crystal
Structures. Molecular Mechanics Applications to Crystals. Comparison of
X-Ray Crystal Structure with Calculated Structures. Benzene Crystal.
Biphenyl. Ditrityl Ether. More of the [18]Annulene Story. References. 11
HEATS OF FORMATION. Benson's Method. Statistical Mechanics. Heats of
Formation of Alkanes from Molecular Mechanics. Tim Clark Story.
Thermodynamic Properties of Alkanes. Heats of Formation from Quantum
Mechanics: Alkanes. Strain Energy. Ring Strain Energy. Dodecahedrane. Heats
of Formation of Unsaturated Hydrocarbons. [18]Annulene, Aromaticity.
Fullerene. Heats of Formation of Functionalized Molecules. References.
Concluding Remarks. Appendix. Introduction. Jargon. Basis Set Superposition
Error. Carbohydrate Conformational Nomenclature. Conformational Search
Routine. Driver Routine. Molecular Mechanics Programs. Nuclear Explosion
Preventer. Quantum Chemistry Progam Exchange. Ring Counting. Stereographic
Projections. References. Index.
Molecular Structure? References. 2 EXPERIMENTAL MOLECULAR STRUCTURES.
Electron Diffraction. Microwave Spectroscopy. X-Ray Crystallography. The
Phase Problem. Rigid-Body Motion. Molecular Mechanics in Crystallography.
Neutron Diffraction. Nuclear Magnetic Resonance Spectra 19. Bond Lengths
Depend on Method Used to Determine Them. References. 3 MOLECULAR STRUCTURES
BY COMPUTATIONAL METHODS. A Brief History of Computers. Computational
Methods. Semiempirical Quantum Mechanical Methods. Self-Consistent Field
Method. Ab Initio Methods. Density Functional Theory. Molecular Mechanics.
References. 4 MOLECULAR MECHANICS OF ALKANES. Potential Energy Surface.
Force Constant Matrix. Diagonal Part. Vibrational Spectra. Off-Diagonal
Part. Stretch-Bend Effect. Urey-Bradley Force Field. van der Waals Forces.
Dr. Miller's Nuclear Explosion. van der Waals Interactions between
Nonidentical Atoms. Congested Molecules. Tetracyclododecane. Vibrational
Motions of Compressed Hydrogens. Other Very Short H···H Distances. Alkanes
Summary. Extension of The Alkane Force Field. Alkenes. Functional Groups in
Molecular Mechanics. References. 5 CONJUGATED SYSTEMS. Introduction.
Structures of Conjugated Hydrocarbons. in-[3¯4,10][7]Metacyclophane.
Aromatic Compounds. Simple Benzenoid Compounds. Corannulene. C60-Fullerene.
Aromaticity. Cyclooctatetraene. [10]-[16]Annulenes. [18]Annulene.
Triquinacene (Homoaromaticity). Electronic Spectra. Structures of
Conjugated Heterocycles. Porphyrins. References. 6 "EFFECTS" IN ORGANIC
CHEMISTRY. Electronegativity Effect. Electronegativity Effect on Bond
Lengths. Electronegativity Effect on Bond Angles. C-H Bond Length versus
Vibrational Frequency. Hyperconjugation. Baker-Nathan Effect. References. 7
MORE "EFFECTS"--NEGATIVE HYPERCONJUGATION. Bohlmann Effect. Anomeric
Effect. Dimethoxymethane. Energetic Effects. Structural Effects. Angle
Effects. 2-Methoxytetrahydropyran. ±-Halo Ketone Effect. Molecular
Mechanics Model. Energetics. Summary. References. 8 ADDITIONAL
STEREOCHEMICAL EFFECTS IN CARBOHYDRATES. Glucose. Gauche Effect.
Polyoxyethylene (POE). Delta-Two Effect. Glucose Diastereomers. Cellobiose
Analog. External Anomeric Torsional Effect. References. 9 LEWIS BONDS.
Hydrogen Bonds. Quantum Mechanical Description of a Hydrogen Bond. Hydrogen
Bonding Models in Molecular Mechanics. Hydrogen Fluoride Dimer. Water
Dimer. Methanol Dimer. Ethylene Glycol. Other Lewis Bonds. Amine-Carbonyl
Interactions. References. 10 CRYSTAL STRUCTURE CALCULATIONS. Crystalline
Phase. Anticipation of Unit Cell. A Priori Calculations of Crystal
Structures. Molecular Mechanics Applications to Crystals. Comparison of
X-Ray Crystal Structure with Calculated Structures. Benzene Crystal.
Biphenyl. Ditrityl Ether. More of the [18]Annulene Story. References. 11
HEATS OF FORMATION. Benson's Method. Statistical Mechanics. Heats of
Formation of Alkanes from Molecular Mechanics. Tim Clark Story.
Thermodynamic Properties of Alkanes. Heats of Formation from Quantum
Mechanics: Alkanes. Strain Energy. Ring Strain Energy. Dodecahedrane. Heats
of Formation of Unsaturated Hydrocarbons. [18]Annulene, Aromaticity.
Fullerene. Heats of Formation of Functionalized Molecules. References.
Concluding Remarks. Appendix. Introduction. Jargon. Basis Set Superposition
Error. Carbohydrate Conformational Nomenclature. Conformational Search
Routine. Driver Routine. Molecular Mechanics Programs. Nuclear Explosion
Preventer. Quantum Chemistry Progam Exchange. Ring Counting. Stereographic
Projections. References. Index.
Foreword. Preface. Acknowledgments. 1 INTRODUCTION. What, Exactly, is a
Molecular Structure? References. 2 EXPERIMENTAL MOLECULAR STRUCTURES.
Electron Diffraction. Microwave Spectroscopy. X-Ray Crystallography. The
Phase Problem. Rigid-Body Motion. Molecular Mechanics in Crystallography.
Neutron Diffraction. Nuclear Magnetic Resonance Spectra 19. Bond Lengths
Depend on Method Used to Determine Them. References. 3 MOLECULAR STRUCTURES
BY COMPUTATIONAL METHODS. A Brief History of Computers. Computational
Methods. Semiempirical Quantum Mechanical Methods. Self-Consistent Field
Method. Ab Initio Methods. Density Functional Theory. Molecular Mechanics.
References. 4 MOLECULAR MECHANICS OF ALKANES. Potential Energy Surface.
Force Constant Matrix. Diagonal Part. Vibrational Spectra. Off-Diagonal
Part. Stretch-Bend Effect. Urey-Bradley Force Field. van der Waals Forces.
Dr. Miller's Nuclear Explosion. van der Waals Interactions between
Nonidentical Atoms. Congested Molecules. Tetracyclododecane. Vibrational
Motions of Compressed Hydrogens. Other Very Short H···H Distances. Alkanes
Summary. Extension of The Alkane Force Field. Alkenes. Functional Groups in
Molecular Mechanics. References. 5 CONJUGATED SYSTEMS. Introduction.
Structures of Conjugated Hydrocarbons. in-[3¯4,10][7]Metacyclophane.
Aromatic Compounds. Simple Benzenoid Compounds. Corannulene. C60-Fullerene.
Aromaticity. Cyclooctatetraene. [10]-[16]Annulenes. [18]Annulene.
Triquinacene (Homoaromaticity). Electronic Spectra. Structures of
Conjugated Heterocycles. Porphyrins. References. 6 "EFFECTS" IN ORGANIC
CHEMISTRY. Electronegativity Effect. Electronegativity Effect on Bond
Lengths. Electronegativity Effect on Bond Angles. C-H Bond Length versus
Vibrational Frequency. Hyperconjugation. Baker-Nathan Effect. References. 7
MORE "EFFECTS"--NEGATIVE HYPERCONJUGATION. Bohlmann Effect. Anomeric
Effect. Dimethoxymethane. Energetic Effects. Structural Effects. Angle
Effects. 2-Methoxytetrahydropyran. ±-Halo Ketone Effect. Molecular
Mechanics Model. Energetics. Summary. References. 8 ADDITIONAL
STEREOCHEMICAL EFFECTS IN CARBOHYDRATES. Glucose. Gauche Effect.
Polyoxyethylene (POE). Delta-Two Effect. Glucose Diastereomers. Cellobiose
Analog. External Anomeric Torsional Effect. References. 9 LEWIS BONDS.
Hydrogen Bonds. Quantum Mechanical Description of a Hydrogen Bond. Hydrogen
Bonding Models in Molecular Mechanics. Hydrogen Fluoride Dimer. Water
Dimer. Methanol Dimer. Ethylene Glycol. Other Lewis Bonds. Amine-Carbonyl
Interactions. References. 10 CRYSTAL STRUCTURE CALCULATIONS. Crystalline
Phase. Anticipation of Unit Cell. A Priori Calculations of Crystal
Structures. Molecular Mechanics Applications to Crystals. Comparison of
X-Ray Crystal Structure with Calculated Structures. Benzene Crystal.
Biphenyl. Ditrityl Ether. More of the [18]Annulene Story. References. 11
HEATS OF FORMATION. Benson's Method. Statistical Mechanics. Heats of
Formation of Alkanes from Molecular Mechanics. Tim Clark Story.
Thermodynamic Properties of Alkanes. Heats of Formation from Quantum
Mechanics: Alkanes. Strain Energy. Ring Strain Energy. Dodecahedrane. Heats
of Formation of Unsaturated Hydrocarbons. [18]Annulene, Aromaticity.
Fullerene. Heats of Formation of Functionalized Molecules. References.
Concluding Remarks. Appendix. Introduction. Jargon. Basis Set Superposition
Error. Carbohydrate Conformational Nomenclature. Conformational Search
Routine. Driver Routine. Molecular Mechanics Programs. Nuclear Explosion
Preventer. Quantum Chemistry Progam Exchange. Ring Counting. Stereographic
Projections. References. Index.
Molecular Structure? References. 2 EXPERIMENTAL MOLECULAR STRUCTURES.
Electron Diffraction. Microwave Spectroscopy. X-Ray Crystallography. The
Phase Problem. Rigid-Body Motion. Molecular Mechanics in Crystallography.
Neutron Diffraction. Nuclear Magnetic Resonance Spectra 19. Bond Lengths
Depend on Method Used to Determine Them. References. 3 MOLECULAR STRUCTURES
BY COMPUTATIONAL METHODS. A Brief History of Computers. Computational
Methods. Semiempirical Quantum Mechanical Methods. Self-Consistent Field
Method. Ab Initio Methods. Density Functional Theory. Molecular Mechanics.
References. 4 MOLECULAR MECHANICS OF ALKANES. Potential Energy Surface.
Force Constant Matrix. Diagonal Part. Vibrational Spectra. Off-Diagonal
Part. Stretch-Bend Effect. Urey-Bradley Force Field. van der Waals Forces.
Dr. Miller's Nuclear Explosion. van der Waals Interactions between
Nonidentical Atoms. Congested Molecules. Tetracyclododecane. Vibrational
Motions of Compressed Hydrogens. Other Very Short H···H Distances. Alkanes
Summary. Extension of The Alkane Force Field. Alkenes. Functional Groups in
Molecular Mechanics. References. 5 CONJUGATED SYSTEMS. Introduction.
Structures of Conjugated Hydrocarbons. in-[3¯4,10][7]Metacyclophane.
Aromatic Compounds. Simple Benzenoid Compounds. Corannulene. C60-Fullerene.
Aromaticity. Cyclooctatetraene. [10]-[16]Annulenes. [18]Annulene.
Triquinacene (Homoaromaticity). Electronic Spectra. Structures of
Conjugated Heterocycles. Porphyrins. References. 6 "EFFECTS" IN ORGANIC
CHEMISTRY. Electronegativity Effect. Electronegativity Effect on Bond
Lengths. Electronegativity Effect on Bond Angles. C-H Bond Length versus
Vibrational Frequency. Hyperconjugation. Baker-Nathan Effect. References. 7
MORE "EFFECTS"--NEGATIVE HYPERCONJUGATION. Bohlmann Effect. Anomeric
Effect. Dimethoxymethane. Energetic Effects. Structural Effects. Angle
Effects. 2-Methoxytetrahydropyran. ±-Halo Ketone Effect. Molecular
Mechanics Model. Energetics. Summary. References. 8 ADDITIONAL
STEREOCHEMICAL EFFECTS IN CARBOHYDRATES. Glucose. Gauche Effect.
Polyoxyethylene (POE). Delta-Two Effect. Glucose Diastereomers. Cellobiose
Analog. External Anomeric Torsional Effect. References. 9 LEWIS BONDS.
Hydrogen Bonds. Quantum Mechanical Description of a Hydrogen Bond. Hydrogen
Bonding Models in Molecular Mechanics. Hydrogen Fluoride Dimer. Water
Dimer. Methanol Dimer. Ethylene Glycol. Other Lewis Bonds. Amine-Carbonyl
Interactions. References. 10 CRYSTAL STRUCTURE CALCULATIONS. Crystalline
Phase. Anticipation of Unit Cell. A Priori Calculations of Crystal
Structures. Molecular Mechanics Applications to Crystals. Comparison of
X-Ray Crystal Structure with Calculated Structures. Benzene Crystal.
Biphenyl. Ditrityl Ether. More of the [18]Annulene Story. References. 11
HEATS OF FORMATION. Benson's Method. Statistical Mechanics. Heats of
Formation of Alkanes from Molecular Mechanics. Tim Clark Story.
Thermodynamic Properties of Alkanes. Heats of Formation from Quantum
Mechanics: Alkanes. Strain Energy. Ring Strain Energy. Dodecahedrane. Heats
of Formation of Unsaturated Hydrocarbons. [18]Annulene, Aromaticity.
Fullerene. Heats of Formation of Functionalized Molecules. References.
Concluding Remarks. Appendix. Introduction. Jargon. Basis Set Superposition
Error. Carbohydrate Conformational Nomenclature. Conformational Search
Routine. Driver Routine. Molecular Mechanics Programs. Nuclear Explosion
Preventer. Quantum Chemistry Progam Exchange. Ring Counting. Stereographic
Projections. References. Index.