{"product_id":"molecular-structure-isbn-9780470195574","title":"Molecular Structure","description":"A guide to analyzing the structures and properties of organic molecules  \u003cp\u003eUntil recently, the study of organic molecules has traveled down two disparate intellectual paths—the experimental, or physical, method and the computational, or theoretical, method. Working somewhat independently of each other, these disciplines have guided research for decades, but they are now being combined efficiently into one unified strategy.\u003c\/p\u003e \u003cp\u003e\u003ci\u003eMolecular Structure\u003c\/i\u003e delivers the essential fundamentals on both the experimental and computational methods, then goes further to show how these approaches can join forces to produce more effective analysis of the structure and properties of organic compounds by:\u003c\/p\u003e \u003cul\u003e \u003cli\u003eLooking at experimental structures: electron, neutron, X-ray diffraction, and microwave spectroscopy as well as computational structures: ab initio, semi-empirical molecular orbital, and molecular mechanics calculations\u003c\/li\u003e \u003c\/ul\u003e \u003cul\u003e \u003cli\u003eDiscussing various electronic effects, particularly stereoelectronic effects, including hyperconjugation, negative hyperconjugation, the Bohlmann and anomeric effects, and how and why these cause changes in structures and properties of molecules\u003c\/li\u003e \u003c\/ul\u003e \u003cul\u003e \u003cli\u003eIllustrating complex carbohydrate effects such as the gauche effect, the delta-two effect, and the external anomeric torsional effect\u003c\/li\u003e \u003c\/ul\u003e \u003cul\u003e \u003cli\u003eCovering hydrogen bonding, the CH bond, and how energies, especially heats of formation, can be affected\u003c\/li\u003e \u003c\/ul\u003e \u003cul\u003e \u003cli\u003eUsing molecular mechanics to tie all of these things together in the familiar language of the organic chemist, valence bond pictures\u003c\/li\u003e \u003c\/ul\u003e \u003cp\u003eAuthored by a founding father of computational chemistry, \u003ci\u003eMolecular Structure\u003c\/i\u003e broadens the scope of the subject by serving as a pioneering guide for workers in the fields of organic, biological, and computational chemistry, as they explore new possibilities to advance their discoveries. This work will also be of interest to many of those in tangential or dependent fields, including medicinal and pharmaceutical chemistry and pharmacology.\u003c\/p\u003e  \u003cb\u003eForeword.\u003c\/b\u003e  \u003cp\u003e\u003cb\u003ePreface.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAcknowledgments.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 INTRODUCTION.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eWhat, Exactly, is a Molecular Structure?\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 EXPERIMENTAL MOLECULAR STRUCTURES.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eElectron Diffraction.\u003c\/p\u003e \u003cp\u003eMicrowave Spectroscopy.\u003c\/p\u003e \u003cp\u003eX-Ray Crystallography.\u003c\/p\u003e \u003cp\u003eThe Phase Problem.\u003c\/p\u003e \u003cp\u003eRigid-Body Motion.\u003c\/p\u003e \u003cp\u003eMolecular Mechanics in Crystallography.\u003c\/p\u003e \u003cp\u003eNeutron Diffraction.\u003c\/p\u003e \u003cp\u003eNuclear Magnetic Resonance Spectra 19.\u003c\/p\u003e \u003cp\u003eBond Lengths Depend on Method Used to Determine Them.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 MOLECULAR STRUCTURES BY COMPUTATIONAL METHODS.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eA Brief History of Computers.\u003c\/p\u003e \u003cp\u003eComputational Methods.\u003c\/p\u003e \u003cp\u003eSemiempirical Quantum Mechanical Methods.\u003c\/p\u003e \u003cp\u003eSelf-Consistent Field Method.\u003c\/p\u003e \u003cp\u003eAb Initio Methods.\u003c\/p\u003e \u003cp\u003eDensity Functional Theory.\u003c\/p\u003e \u003cp\u003eMolecular Mechanics.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 MOLECULAR MECHANICS OF ALKANES.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003ePotential Energy Surface.\u003c\/p\u003e \u003cp\u003eForce Constant Matrix.\u003c\/p\u003e \u003cp\u003eDiagonal Part.\u003c\/p\u003e \u003cp\u003eVibrational Spectra.\u003c\/p\u003e \u003cp\u003eOff-Diagonal Part.\u003c\/p\u003e \u003cp\u003eStretch–Bend Effect.\u003c\/p\u003e \u003cp\u003eUrey–Bradley Force Field.\u003c\/p\u003e \u003cp\u003evan der Waals Forces.\u003c\/p\u003e \u003cp\u003eDr. Miller’s Nuclear Explosion.\u003c\/p\u003e \u003cp\u003evan der Waals Interactions between Nonidentical Atoms.\u003c\/p\u003e \u003cp\u003eCongested Molecules.\u003c\/p\u003e \u003cp\u003eTetracyclododecane.\u003c\/p\u003e \u003cp\u003eVibrational Motions of Compressed Hydrogens.\u003c\/p\u003e \u003cp\u003eOther Very Short H···H Distances.\u003c\/p\u003e \u003cp\u003eAlkanes Summary.\u003c\/p\u003e \u003cp\u003eExtension of The Alkane Force Field.\u003c\/p\u003e \u003cp\u003eAlkenes.\u003c\/p\u003e \u003cp\u003eFunctional Groups in Molecular Mechanics.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 CONJUGATED SYSTEMS.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eStructures of Conjugated Hydrocarbons.\u003c\/p\u003e \u003cp\u003e\u003ci\u003ein\u003c\/i\u003e-[3\u003csup\u003e4,10\u003c\/sup\u003e][7]Metacyclophane.\u003c\/p\u003e \u003cp\u003eAromatic Compounds.\u003c\/p\u003e \u003cp\u003eSimple Benzenoid Compounds.\u003c\/p\u003e \u003cp\u003eCorannulene.\u003c\/p\u003e \u003cp\u003eC\u003csub\u003e60\u003c\/sub\u003e-Fullerene.\u003c\/p\u003e \u003cp\u003eAromaticity.\u003c\/p\u003e \u003cp\u003eCyclooctatetraene.\u003c\/p\u003e \u003cp\u003e[10]–[16]Annulenes.\u003c\/p\u003e \u003cp\u003e[18]Annulene.\u003c\/p\u003e \u003cp\u003eTriquinacene (Homoaromaticity).\u003c\/p\u003e \u003cp\u003eElectronic Spectra.\u003c\/p\u003e \u003cp\u003eStructures of Conjugated Heterocycles.\u003c\/p\u003e \u003cp\u003ePorphyrins.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 \"EFFECTS\" IN ORGANIC CHEMISTRY.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eElectronegativity Effect.\u003c\/p\u003e \u003cp\u003eElectronegativity Effect on Bond Lengths.\u003c\/p\u003e \u003cp\u003eElectronegativity Effect on Bond Angles.\u003c\/p\u003e \u003cp\u003eC–H Bond Length versus Vibrational Frequency.\u003c\/p\u003e \u003cp\u003eHyperconjugation.\u003c\/p\u003e \u003cp\u003eBaker–Nathan Effect.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 MORE \"EFFECTS\"—NEGATIVE HYPERCONJUGATION.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eBohlmann Effect.\u003c\/p\u003e \u003cp\u003eAnomeric Effect.\u003c\/p\u003e \u003cp\u003eDimethoxymethane.\u003c\/p\u003e \u003cp\u003eEnergetic Effects.\u003c\/p\u003e \u003cp\u003eStructural Effects.\u003c\/p\u003e \u003cp\u003eAngle Effects.\u003c\/p\u003e \u003cp\u003e2-Methoxytetrahydropyran.\u003c\/p\u003e \u003cp\u003eα-Halo Ketone Effect.\u003c\/p\u003e \u003cp\u003eMolecular Mechanics Model.\u003c\/p\u003e \u003cp\u003eEnergetics.\u003c\/p\u003e \u003cp\u003eSummary.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 ADDITIONAL STEREOCHEMICAL EFFECTS IN CARBOHYDRATES.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eGlucose.\u003c\/p\u003e \u003cp\u003eGauche Effect.\u003c\/p\u003e \u003cp\u003ePolyoxyethylene (POE).\u003c\/p\u003e \u003cp\u003eDelta-Two Effect.\u003c\/p\u003e \u003cp\u003eGlucose Diastereomers.\u003c\/p\u003e \u003cp\u003eCellobiose Analog.\u003c\/p\u003e \u003cp\u003eExternal Anomeric Torsional Effect.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9 LEWIS BONDS.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eHydrogen Bonds.\u003c\/p\u003e \u003cp\u003eQuantum Mechanical Description of a Hydrogen Bond.\u003c\/p\u003e \u003cp\u003eHydrogen Bonding Models in Molecular Mechanics.\u003c\/p\u003e \u003cp\u003eHydrogen Fluoride Dimer.\u003c\/p\u003e \u003cp\u003eWater Dimer.\u003c\/p\u003e \u003cp\u003eMethanol Dimer.\u003c\/p\u003e \u003cp\u003eEthylene Glycol.\u003c\/p\u003e \u003cp\u003eOther Lewis Bonds.\u003c\/p\u003e \u003cp\u003eAmine–Carbonyl Interactions.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10 CRYSTAL STRUCTURE CALCULATIONS.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eCrystalline Phase.\u003c\/p\u003e \u003cp\u003eAnticipation of Unit Cell.\u003c\/p\u003e \u003cp\u003eA Priori Calculations of Crystal Structures.\u003c\/p\u003e \u003cp\u003eMolecular Mechanics Applications to Crystals.\u003c\/p\u003e \u003cp\u003eComparison of X-Ray Crystal Structure with Calculated Structures.\u003c\/p\u003e \u003cp\u003eBenzene Crystal.\u003c\/p\u003e \u003cp\u003eBiphenyl.\u003c\/p\u003e \u003cp\u003eDitrityl Ether.\u003c\/p\u003e \u003cp\u003eMore of the [18]Annulene Story.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11 HEATS OF FORMATION.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eBenson’s Method.\u003c\/p\u003e \u003cp\u003eStatistical Mechanics.\u003c\/p\u003e \u003cp\u003eHeats of Formation of Alkanes from Molecular Mechanics.\u003c\/p\u003e \u003cp\u003eTim Clark Story.\u003c\/p\u003e \u003cp\u003eThermodynamic Properties of Alkanes.\u003c\/p\u003e \u003cp\u003eHeats of Formation from Quantum Mechanics: Alkanes.\u003c\/p\u003e \u003cp\u003eStrain Energy.\u003c\/p\u003e \u003cp\u003eRing Strain Energy.\u003c\/p\u003e \u003cp\u003eDodecahedrane.\u003c\/p\u003e \u003cp\u003eHeats of Formation of Unsaturated Hydrocarbons.\u003c\/p\u003e \u003cp\u003e[18]Annulene, Aromaticity.\u003c\/p\u003e \u003cp\u003eFullerene.\u003c\/p\u003e \u003cp\u003eHeats of Formation of Functionalized Molecules.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eConcluding Remarks.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAppendix.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eJargon.\u003c\/p\u003e \u003cp\u003eBasis Set Superposition Error.\u003c\/p\u003e \u003cp\u003eCarbohydrate Conformational Nomenclature.\u003c\/p\u003e \u003cp\u003eConformational Search Routine.\u003c\/p\u003e \u003cp\u003eDriver Routine.\u003c\/p\u003e \u003cp\u003eMolecular Mechanics Programs.\u003c\/p\u003e \u003cp\u003eNuclear Explosion Preventer.\u003c\/p\u003e \u003cp\u003eQuantum Chemistry Progam Exchange.\u003c\/p\u003e \u003cp\u003eRing Counting.\u003c\/p\u003e \u003cp\u003eStereographic Projections.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eIndex.\u003c\/b\u003e\u003c\/p\u003e \"The book is written in an informal style, designed to appeal to the non-specialist, and should be accessible to anybody with a background in chemistry.\" (Chemistry World, 1 August 2011) 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.  A guide to analyzing the structures and properties of organic molecules  \u003cp\u003eUntil recently, the study of organic molecules has traveled down two disparate intellectual paths—the experimental, or physical, method and the computational, or theoretical, method. Working somewhat independently of each other, these disciplines have guided research for decades, but they are now being combined efficiently into one unified strategy.\u003c\/p\u003e \u003cp\u003e\u003ci\u003eMolecular Structure\u003c\/i\u003e delivers the essential fundamentals on both the experimental and computational methods, then goes further to show how these approaches can join forces to produce more effective analysis of the structure and properties of organic compounds by:\u003c\/p\u003e \u003cul\u003e \u003cli\u003eLooking at experimental structures: electron, neutron, X-ray diffraction, and microwave spectroscopy as well as computational structures: ab initio, semi-empirical molecular orbital, and molecular mechanics calculations\u003c\/li\u003e \u003c\/ul\u003e \u003cul\u003e \u003cli\u003eDiscussing various electronic effects, particularly stereoelectronic effects, including hyperconjugation, negative hyperconjugation, the Bohlmann and anomeric effects, and how and why these cause changes in structures and properties of molecules\u003c\/li\u003e \u003c\/ul\u003e \u003cul\u003e \u003cli\u003eIllustrating complex carbohydrate effects such as the gauche effect, the delta-two effect, and the external anomeric torsional effect\u003c\/li\u003e \u003c\/ul\u003e \u003cul\u003e \u003cli\u003eCovering hydrogen bonding, the CH bond, and how energies, especially heats of formation, can be affected\u003c\/li\u003e \u003c\/ul\u003e \u003cul\u003e \u003cli\u003eUsing molecular mechanics to tie all of these things together in the familiar language of the organic chemist, valence bond pictures\u003c\/li\u003e \u003c\/ul\u003e \u003cp\u003eAuthored by a founding father of computational chemistry, \u003ci\u003eMolecular Structure\u003c\/i\u003e broadens the scope of the subject by serving as a pioneering guide for workers in the fields of organic, biological, and computational chemistry, as they explore new possibilities to advance their discoveries. This work will also be of interest to many of those in tangential or dependent fields, including medicinal and pharmaceutical chemistry and pharmacology.\u003c\/p\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47989649801445,"sku":"NP9780470195574","price":136.95,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9780470195574.jpg?v=1761784957","url":"https:\/\/k12savings.com\/products\/molecular-structure-isbn-9780470195574","provider":"K12savings","version":"1.0","type":"link"}