shared51sese.com

INDEXp-electrondelocalization13,72,418–420,421,423,425–432,487–499p-delocalizationenergy77–80p-delocalization520a-helix8,30,31,263b-diketones67,70,75,76,409–411l-parameter71,72,73,489,492s-typeH-bonds159p-typeH-bonds159x-typeH-bonds159[(h5-C5H5)2MoH(CO)]structure259[IrH(OH)(PH3)4][PF6]complex252[IrH(OH)(PMe3)4][PF6]:cation251[IrH3(HNCHNH2)(PH3)2]complex252[MnH(CO)5]dimer257[ReH5(PPh3)3]indolebenzene2541,2,4,5-tetrafluorobenzene—watercomplex2801-fluoro-cyclopropane-carboxylicacid823,3-difluorobutan-1-ol823-fluorobutan-1-ol82abinitiocomputationalpackages59abinitiomethods57–62,384acceptorgroups55,77,112,113,116,135,137,144,211,213,216,217,321,478,479,480accumulationofelectrondensity201,345acetylene228,237,238,345,501acidityconstants69acidityofaCHgroup228Ac-l-Ala-NMe2dimer277Adenine–Uracil(AU)dimer271,272adiabaticpotentialcurves422agosticbonds247AIM(''atomsinmolecules'')2,12–14,16,23,24,28,34,111,115–116,119–130AIM2000program35,350AIMatomiccharges116,126,128AIMDELOCprogram350AIMPACpackage350ammoniainteractions156,158angulardisplacements476,479,480anharmonicpotentialenergyshape391–395anharmonicpotentials379,380anharmonicsystems384anharmonicityeffect86–88anharmonicityofthestretchingprotonicvibrations377–378anionaniondimers233anionsofdicarboxylicacids411anomalousthermalexpansion471,480–481anthracene352,353,354,359antisymmetricmany-electronwavefunction345aromatichydrocarbons350,358,359atomicbasins116,128,129,340,342,343,350,446,447atomicdipolarpolarizations14,56,448atomicdisplacementparameters(ADP)451atomicenergies349,350,354,356,357,358,360,362,363atomicpolarisabilities344B3LYP55,60,62,63,64,65,115,150,174,208,387,390basepairs7,8,28–30basissetsuperpositionerror(BSSE)11,12,16,33,62–63,115,151,210,500Be2dimer210benzenedimer55,163benzene237,279,345,419benzylacetone493,508berylumhydride506BH3NH355,338biphenyl354–356513bistablehydrogenbonds376,377blue-shiftedhydrogenbond—concept318–329blue-shiftedhydrogenbonds—examples318–323blue-shiftinghydrogenbonds3–4,299–317bondcomponent200bondcriticalpoint(BCP)12,56,115,185,201,230,342,344,345,445bonddegreeindex449bondellipticity345BondOrder(BO)344,346,445BondPath(BP)12,13,31,56,124,342,344,345,351,352,355,363,446,465BondValence(BV)model503Bond-pathlength(BPL)446,455,463Born–Oppenheimer(BO)surface380Born–Oppenheimerapproximation442Braggscattering450Bu¨rgiandDunitzrule496,502CageCriticalPoint(CCP)17,362calculationofNMRisotopeeffects385–387calixarenes90–91CambridgeStructureDatabase(CSD)194,206,211,215,246,367,368,418,428carbonylamine53,68,78carboxylicacids232,402,405,409,411,412,458,476,488,493,501–506Car–Parrinellosimulation388–390cationcationdimers233CCSD11,151,164C–Hbondacidity265CHprotondonors278C–HH–Mshortcontacts256C–HOhydrogenbonds219–232,264,265,266C–Hpinteractions159,237,238CHOinteractionenergiesforaminoacids276CHOCinteractions266CHXhydrogenbonding193–244C–HBhydrogenbonds—examples299–301C–HSinteractions237C–HXintermolecularinteractions270CH4dimer339Chargeassistedhydrogenbonds(CAHBs)69,205,398,406,463,494chargedensity112,246,449–451chargetransfereffect167,169chargetransferterm500chargetransfer432,449,452Charge-coupleddevice(CCD)443charge-inducedbonds233–234charge-quadrupoleterm198charge-transfercomponents199CISD350classificationofbondinginteractions347closed-shellinteraction122,124,200,338,339,342,345,347,358,367,368,445,447,448,449,458,463CoHdistance249colourchanges473,474Completebasisset(CBS)60,164Comptonprofileanisotropies110conformationchanges463conjugatedbonds490continuousphasetransition481contourplotoftheelectrondensity340conventionalhydrogenbonddonors295conventionalhydrogenbonding2–4convolution450cooperativeeffect150,172–174cooperativeeffectsinH2O217coordinationchemistry171–172coredensity451correlationenergy60,61,80,84,151,500–501Coulombiccorrelation350Coumarines498,499counterpoisecorrections16,62,210,339couplingofprotonicstretchingvibrations378couplingparameter71covalency3,32–35,110,494covalentbond—AIMcharacteristics122,124,246–247,445covalentbond129,247,344,441,445covalentH-bonds32,494covalent/sharedinteraction342Criticalpoint(CP)56,115,230,342criticaltemperature479,480514Indexcrystalengineering9crystal-fieldeffects388,457–458cyclicpeptides182–183decompositionofinteractionenergy151–152,249,256,258,499–501deformationdensity443delocalisationindexd(A,B)346delocalisationindices350delocalizationenergyterm500densityradialfunction(RDF)451,452deprotonateddicarboxylicacids232DFT5,7,11,60,111,115,208,350,383,390Dibenz[a,j]anthracene354diffusefunctions60,150dihydrogenbonds13,54,55,83–84,246,251–259,338–340,506–508Dimer-centredbasisset(DCBS)500dimericcomplexesofH2O211dipolemomentum198,452dipole–dipoleterm338disorder459,475,502disorderedH-bonddimension478dispersioncomponent205,213dispersioninteractionenergy3,11,12,151,158,161,168,200,295,297,316displacivephasetransition479dissociationenergy24,358,380,460DNA7–12,28–30DNAbasepairing8,263donorgroups109,110,112,116,119,123,143,213,215,298doubleminimumpotential378Dunningbasissets5,12,60edge-to-faceinteractions163–171Ehrenfestforces360electrondensity—isocontours119,131electrondensity—topologicaldescriptors115,119–126electrondensity(ED)457electrondensity4,13,14,17,18,19,20,21,22,23,24,27,30,31,32,56,111,112,113,115–116,119,124,195,216,239,338,340,344,350electrondensityattheBCP356electrondonatingsubstituents490electronlocalizationfunction(ELF)86,112,113,117–118,135–142electronegativeelements111,246,264,338electronegativities86,294electronegativityofcarbon263electronicenergy64,150,346,442electron-withdrawingsubstituents40,80,169,300,315,490electrostaticforces465,476electrostaticinteractionenergy3,111,156,158,167,172,198,199,246,249,337,418,457,494,499,500,505electrostaticpotentials112,116–117,130–135Electrostatic-covalentH-bondmodel(ECHB)32,494Empiricalvalencebond(EVB)method380,383,384energyofH-bondformation296enol–ketoform489,490enols409–411,458enzymecatalysis8,177–179equilibriumgeometry324,327,345,349,357,360Erenfest'sclassification480errordistribution465Espinosa'srelationship459ethylene345Etter'srules239,492exchangeenergyterm11,151,158,161,167,199,200,256,315,316,500,501,507excitedvibrationallevels378,392experimentaluncertainties443,448,461,465ferroelectrics479,481first-orderdensitymatrix351first-orderphasetransitions480foldcatastrophe355formaldehyde5,230,273,326,329formamidedimer113,228,505–506formamide–formicacidcomplex113formazan68formicaciddimer113,502,503Fouriertransform450,465frequencyisotopeeffects395–396furancrystal367Index515GAMESSprogram59Gaussianprogram11,59,87,115glyoxalmonoxime74goodacceptors493goodprotondonors493Grabowski'smeasureofH-bondstrength14–15gradienttrajectory,path444,445gradientvectorfieldoftheelectrondensity56,118,340,342Graphsets:motifs213–217guanosinegeometries273H/Disotopeeffects384HHinteraction363,364HHcontacts350–358Hammett'ssubstituentconstans163,164,167,434HarmonicAnsatz324–426harmonicapproximation324,327,377,380,384harmonicpotential382Hartree–Fockmethod(HF)11,58,60,62,208,350,383,390,499–500haxafluoroacetylacetone68H-bondinamphi-ionophores182–183HCOOH=HCONH2pair274Heitler–Londonenergy500Hellmann–Feynmantheorem419Hessianmatrixofelectrondensity124Hessian444heteronuclearintramolecularH-bonds77–84heteronuclearintramolecularRAHBs494–499highlevelcalculations13,30,59,61–62HOMA419–420HOMO151,158HOSE—harmonicoscillatorstabilizationenergy423hydratedanionclusters171hydration6,8,20,171–172hydrogenbonding—AIMcharacteristics12,13,122,230hydrogenbonding—AIMcriteria14,448–449hydrogenbonding—characteristics494hydrogenbonding—definition2,195,238,245–246,254,297,417,494hydrogenbonding—energy62,149,203,270,400hydrogenbonding—experimentalevidences4,7,20hydrogenbonding—geometry57,202hydrogenbonding—IRspectroscopy203hydrogenbonding—NMRspectroscopy203hydrogenbonding—rotationalspectroscopyofgas-phasecomplexes203hydrogenbonding—types3–4hydrogenbondinginproteins8,30hydrogenbonds—classification2–4,52–56hydrogen–hydrogenbonding358,360hydroniumion506hysteresis480iceIhpolymorph217ice217,460,472inductionenergy158,168integratedtopologicalproperties14,23,118,124,346,448,455,458,462,465interactiondensity456,463,465Interactionline(IL)56,124,445Interatomicsurface(IS)340,342,361,445intermolecularhydrogenbonds62–63intermolecularhydrogen–hydrogenbonding365–367Intermolecularperturbationtheory(IMPT)199–200intermolecularRAHBs501–506intramoleculardihydrogenbonds83–84,254intramolecularH-bonds—H-bondenergy63–64intramolecularhydrogenbonds—energetics69–70,361–369intramolecularhydrogenbonds63–64,67,76,77,270,409–411intramolecularhydrogen–hydrogenbonding—examples361–365intramolecularRAHBs488–501inversehydrogenbonds55,338516Indexionicbonds51,195,200ioniccharacter501ionichydrogenbonding27,180ionicinteraction—AIMcharacteristics14,200–201,344,347,445ionicsystem,NaCl500IRspectra7,11,86–88,391–395isolatedhydrogenbonds203,204isotopeeffect66,381,384,385–387,395,403–407isotropicdisplacementamplitude453KDPferroelectrics479,480,481,482keto–enolforms489,492kineticelectronenergydensityatBCP124,345kineticandpotentialenergydensity124,125,230,342,345Kitaura–Morokumaapproach499,500Koch–Popeliercriteria12–13,56–57,120Landauphasetransition481Laplacianofelectrondensity13,14,15,22,26,31,56,115,124,143,246,249,252,344–345,348,445,446,448,458,494,497latentheat480lattice-modevibrations481least-squaresrefinement450Leffler–Hammondrule497,505,509Lennard–Jonespotential12,67Lippincott–Schro¨derfunction66,67,381–383,410localcoordinatesystem451localsourcefunction447localvirialtheorem345,446,465localizedWannierfunctions110Lowbarrierhydrogenbonds(LBHBs)65,69,110LUMO151,158malonaldehyde53,54,63,66,68,70,72,73,74,76,78,79,80,424,488malondialdehyde83Mannichbases394,395,396,406,420–424,498matrixdiagonalizationprocedures385mean-squaredisplacementamplitudes(MSDA)450metallicbond—AIMcharacteristics347methane–waterinteraction205,219,220methanol–watercomplex113microsalvation6–7modelambiguities465modifiedMorsepotential380moleculargraph342molecularhydration6–7Morsepotential380–383MP2method12,208,210,220multipolarrefinement350,363multipoleexpansion451multipolepopulation451,454,455multireferencemethods210mutualpenetration14,137,144,448N,N-dimethylformamidedimer275nanotubes150,174–176naphthalene419,420NBOpopulations19,111,116,126–130,143neutrondiffraction(ND)211N–HCohydrogenbonds249N–HNhydrogenbonds66,77,249NHOhydrogenbonds54,66,78,81N–HNintramolecularH-bonds77NHNferroelectrics482NICS433nitrosoethanol74,75N-methylmaleimide–acetonecomplex279N-methylmaleimide–watercomplex279NMRspectroscopy10,204,399N-substituents496nuclearcuspcondition452nucleicacids7–8,264,265,266OHstretchingmodes66,73,79,86,389O–HMocontact250OHOhydrogenbonds70,76,211–212OHphydrogenbond263O–HOinteractionsincrystals211–212one-dimensionalpotentialenergycurves378–379openquantumsystem343optimizedgeometry111,449Index517order–disorderphasetransitions478organometalliccomplexes246Os–HH–Ninteraction254overlapintegraloftwospinorbitals346overtones378,391pairsofaceticacidmolecules270,506partiallycovalentH-bond509partitioningofthemolecularenergyintoatomiccontributions347–349Pauliexclusionprinciple500phasetransitions478,479–481phenanthrene351,352,353,361,419phenolsystems159phenols427–431phenol–waterclusters20–23phenol–watercomplexes162phosphineoxides250phosphorocoumarine498picolinicacidN-oxide—freeenergysurface384–387picolinicacidN-oxide384p-systems158–163plotoftheelectrondensitydistribution340Poincare–Hopfrelationship351Poisson'sequation112polarsystems156–158polar-covalentbond342,347polarizability167,199,219,393polarizability-driveninductiveeffect167Polarization-assistedhydrogenbonds(PAHBs)69polarizationcomponent168,169polarizationinteractionenergyterm316,500polarization3,4,155,169,173,199,217polarizedbasissets60polypeptides30–32polymorphism474,475,477Popelier'scriteria12–13,56–57,120Poplebasissets5post-self-consistentfield(SCF)configurationinteractionmethods350potentialelectronenergydensityatBCP124,342potentialsurfaces—complexeswithintermolecularhydrogenbond400–406principalcurvatures444,445probabilitydensityfunction407,450promolecule239,451,465proteinsecondarystructure8–9proteins8,9,30,266,268,271protonacceptor2,4,201,205,211,228,229,265,294protonaffinities69,496,498,509protondonor2,155,156,201,205,211,216,228,250,255,263,267protonmotion—quantum-dynamicalsimulation386,387,388protonnuclearmagneticresonance(1HNMR)chemicalshifts296protontransferpathway70protontransferreaction225,383,489,496,457,502protonated2,7-dimethoxy-DMAN398proton-stretchingvibrationalmode296pseudoatommodel451,452pseudoatom451pyridine158,394pyrimidinedimer273pyrrole87,158,503pyrrole-2-carboxyamide508pyrrole-2-carboxylicacid(PCA)503QCISD61,210,350QCISD(T)210Q-parameter489,490,491,492QuantumTheoryofAtomsinMolecules(QTAIM)339–341reactionpathfortheprotontransferreaction502relaxor482,483repulsiveinteraction67,91,150,339,363,368Resonance-assistedhydrogenbonds(RAHBs)54,67,69,70,71,488–499resonanceenergy78,351,423resonanceparameter71,424,425rigid-bodymotion453Ringcriticalpoint(RCP)16,17,32,351,355518IndexRNA7–8rotationbarrier59,68,77–80Ru–HH–Obond255Ru–HSicontacts251SAPT151,158,161,168scatteringangle453scatteringfactor450scatteringvector450Schiffbases420–424,498Schwinger'sprinciple343SCVScorrectionsscale350second-orderphasetransitions480Self-consistentreactionfield(SCRF)method6,81,89semiempiricalmethods57–59S–HSintramolecularH-bonds66,79,80,81shared-shellinteraction342,344,345–347,445,447shared-shellinteratomicinteractions122shortHHcontacts338,367shortH-bond172–175,297,479,494Shortstronghydrogenbond(SSHB)110,177,489,508SiHdistances250six-memberedrings64,195,351,492,493,496Slaterdeterminant13SlaterTypeOrbitals(STO)60softmodes481solventeffect89,151SPARTANprogram59sphericalatom451sphericalharmonics451,452stabilizationenergy5,12,16,17,20,25,26,30,33statisticaldistance454stericrepulsionofelectronclouds500strengthofachemicalbond203,284,344strongO–HOhydrogenbonds502strongsymmetrichydrogenbonds295structurefactor450–451,452,453structurepropertyrelations471–485substituentconstants435,436substituenteffectstabilizationenergy(SESE)432substituenteffect80,163–171supermolecularapproach151,507supramolecularsynthons215T,LandStensors453tautomericforms70,79,401,490,494,496–497,502,508temperaturefactor450tetra-tert-butycyclobutadiene362tetra-tert-butylindacene362tetra-tert-butyltetrahedrane362Theoreticalforce-fieldmodel323–329thermalexpansion480,483time-dependentSchro¨dingerequation384topologicalanalysis118,456–464topologicalpartitioningofmolecules343totalelectronenergydensityatBCP19,28,345,346traceofHessianmatrix124,344transferableinteractionpotentials12transitionstate64,70,177,255,355,489tricriticalpoint481triphenylene419,420T-shapeddimerofacetylene501unconventionalhydrogenbonds91,246,259,263Uracil–uracil(UU)dimer272UVspectra10valencedeformation452valencedensity451,452Valenceshellchargeconcentration(VSCC)445,446,458,459,464,465Valenceshellelectronpairrepulsionmodel(VSEPR)136vanderWaalsbonds200,201,215,219vanderWaalscutoffcriterion295vanderWaalsinteraction—AIMcharacteristics338,342vanderWaalsinteractions13,35,109,201,246,302,445vanderWaalsradii2,57,203,248verystronghydrogenbond34,66,69,297,378,403,458,494,510Index519CHALLENGESANDADVANCESINCOMPUTATIONALCHEMISTRYANDPHYSICS1.
M.
G.
Papadopoulos,A.
J.
SadlejandJ.
Leszczynski(eds.
):Non-LinearOpticalPropertiesofMatter.
FromMoleculestoCondensedPhases.
2006ISBN1-4020-4849-12.
S.
J.
Grabowski(ed.
):HydrogenBonding.
NewInsights.
2006ISBN1-4020-4852-13.
J.
SponerandF.
Lankas(eds.
):ComputationalstudiesofRNAandDNA.
2006ISBN1-4020-4794-0springer.
com