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TRANSCRIPT
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MarcoGarcia-Revilla–[email protected]
EduardMa7to–[email protected]
SílviaSimon–[email protected]
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Non-standardchemicalbonds
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Ga-Gatriplebondfound!
Controversiesintheliterature
(η6-C6H6)Cr(CO)3ismorearoma7cthanbenzene!
Thereisabondinginterac7onbetweenH-Hinbiphenyl!
Hyperconjuga7onmakesstaggeredpreferredtoeclipsed
inethane!
ThereisasextuplebondinCr2!
Ga-Gatriplebondrefuted!
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THEPROGRAM
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0-Earlytheoriesandmodelsofbonding
0.1LewisTheory–0.2ValenceShellElectronPairRepulsions(VSEPR)
1-MolecularorbitaltheoryvsValencebondtheory
1.1ValencebondTheory– 1.1.1H2
1.1.2N21.1.3Polyatomic-Hybrida7on
1.2MolecularOrbitalTheory–H2
1.3ValencebondversusMolecularorbitaltheory-
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2-QualitaFvedescripFonofbonding:Orbitaldiagrams
2.1Orbitalenergydiagrams.Molecularsymmetry2.1.1HomonuclearDiatomicMolecules
2.1.1.1Exercice1–Correla7ondiagramforN22.1.2HeteronuclearDiatomicMolecules
2.2Fromdelocalizedtolocalizedorbitals2.2.1Differentlocalizedorbitals2.2.2NaturalBondOrbitals
2.3PolyatomicMolecules:Walshdiagrams2.3.1H2O2.3.2NH3
2.3.2.1Exercise2–WalshdiagramforNH3
2.4Woodward-Hoffmannrules2.4.1Exercise3–Applica7on
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3–ComputaFonaltoolsforthedescripFonofmolecules
3.1Theelectrondensity.3.2TheQuantumTheoryofAtomsinMolecules(QTAIM).
3.2.1ThetopologyoftheElectronDensity3.2.2Thedefini7onofAtom,BondPathandMolecularStructure3.2.3Atomicproper7es3.2.4TheLaplacianofElectronDensity
3.3DensityMatrices3.4TheInterac7ngQuantumAtoms(IQA) 3.4.1ThePar77oningoftheEnergy 3.4.2ChemicalInterac7onsfromIQA 3.4.3Exercise4–ExerciseAIM-IQA
3.5TheEnergyDecomposi7onAnalysis(EDA) 3.5.1PhysicalMeaningofEDAenergies. 3.5.2TheCharacteriza7onoftheChemical BondUsingEDA 3.5.3Exercise5–TakeAwayExerciseEDA
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3–ComputaFonaltoolsforthedescripFonofmolecules
3.6Popula7onanalysis,bondordersandvalences.3.6.1Thepopula7onanalysis.Atomiccharge3.6.2Thepopula7onanalysis.Atomiccharge3.6.3Bondordersandvalences.3.6.4Electronlocaliza7onanddelocaliza7on.3.6.5Exercice6–Apopula7onanalysis.
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3–ComputaFonaltoolsforthedescripFonofmolecules
3.7Oxida7onstate.3.4.1Oxida7onstate.Experimentalandtheore7calviewpoints.3.4.2Oxida7onstatefrompopula7onanalyses.3.4.3Morerobustoxida7onstateschemes.3.4.4Exercise7–Calcula7onoftheoxida7onstateincomplexes.
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4–AromaFcity
4.1Newaroma7cmolecules4.2Defini7onandstate-of-the-art4.3Measuringaroma7city:thecontroversy.4.4Classicalaroma7cityindices
4.4.1Energe7cindices4.4.2Geometricalindices4.4.3Magne7cindices.
4.5Electronicindices4.5.1TheFluctua7onaroma7cityindex(FLU)4.5.2Thepara-delocaliza7onindex(PDI)4.5.3Themul7centerindices
4.6Whichindexofaroma7cityisthebest?4.7Howtocalculatearoma7cityindices
4.7.1Calcula7onofHOMAandNICSindices.4.7.2TheESI-3Dprogram4.7.3Exercise8-Calcula7onofaroma7cityindices
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THESCHEDULE
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WEEK1
Session1–0.Presenta7on1.ValenceBondTheoryvsMOtheory
Session2–2.1Molecularorbitaldiagram:
2.1.1Homonucleardiatomicmolecules2.1.2HeteronuclearDiatomicMoleculesExercice1
Session3–2.2Fromdelocalizedtolocalizedorbitals
2.2.1Differentlocalizedorbitals2.2.2NaturalBondOrbitals
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WEEK1
Session4–2.3PolyatomicMolecules:Walshdiagrams.
2.3.1H2O2.3.2NH32.3.2.1Exercice2–WalshdiagramforNH3
Session5–3.Woodward-Hoffmannrules Exercice3-Applica7on
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WEEK2
Session 6 – 3.1 The electron density. 3.2 The Quantum Theory of Atoms in Molecules (QTAIM).
Session 7 – 3.3 Density Matrices 3.4 The Interacting Quantum Atoms (IQA) Exercise 4– Exercise AIM-IQA
Session 8 – 3.5 The Energy Decomposition Analysis (EDA) Exercise 5 – Take-Away Exercise EDA
Session 9 – 3.6 Population analysis and bond orders.
Exercice 6 – A population analysis. Session 10 –
3.7 Oxidation state. Exercise 7 – Calculation of the oxidation state in complexes.
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WEEK3
Session11–4.1Newaroma7cmolecules4.2Defini7onandstate-of-the-art4.3Measuringaroma7city:thecontroversy.4.4Classicalaroma7cityindices
Session12–4.5Electronicindices4.6Whichindexofaroma7cityisthebest?
Exercise8-Calcula7onofaroma7cityindicesSummaryofconcepts.
Session13,14&15–PracFceFme:Pra7ce.Starttheproject.
FLUPDI
HOMANICS
MCI
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WEEK1
WEEK2
WEEK3
INTRO
QTAIM POPULATIONANALYSIS
OXIDATIONSTATE
PRACTICE
FMOTHEORYPRACTICE
AROMATICITY AROMATICITY
MARCOSíLVIAEDUARD
PRACTICE
MOTHEORYLOCALIZATION
WALSHDIAGRAM
QTAIM EDA
SUMMARY&PRACTICE
8 9 10 11 12
15 16 17 18 19
22 23 24 25 26
MOTHEORYFreeDay!
+20min +20min +20min
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THEEVALUATION
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Tothisaim,uponcomple7onthestudentshould:
-Masterthechemicaltoolspresentedinthecourse.
-Beabletoanalyzeresultsandreportthem.
- DesignacomputaFonalstudyincludingchemicaltools.
ThetheorybehindthechemicalconceptsisimportantbutthefocusofthiscourseishowtousetheminpracFce.
PROJECT:DesignaproblemthatcanbetackledWiththetoolslearntinthiscourse.
REPORT(35%)&ORALPRESENTATION(65%)
EXAM
3to6,1pagereports(voluntary)
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THEPROJECT:
Designachemicalproblemthatcanbesolvedcomputa7onallyusingthetoolslearntinthecourse.Writeareport(35%)andprepareanoralpresenta7onofyourproject(65%).
• You can perform a new computa7onal study (if so, let us know before 17th ofFebruary)ordecideamongthesystemswesuggest.Uptoyou.
• Atleastusethreedifferenttoolsintheproject.Report(deadlineMarch,2):
• max.Length5pages;fontsize10orlarger.(wedon’treadthe6thpage!)• UploadtoMOODLE.
OralpresentaFon(ontheMarch,2):UploadslidesthedaybeforethepresentaFon.
• ca.10mintalk+10minques7ons.
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THEAIMOFTHISCOURSE
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LearnthecomputaFonaltoolsthatcanprovideanswers…
- OxidaFonstateofthemetalinthisFecomplex?
- Arethesetwoatomsreallybonded?
- IsthisanagosFcbond?
Analyzetheelectronicstructureofamolecule
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LearnthecomputaFonaltoolsthatcanprovideanswers…
- CanIanFcipatetheregioselecFvityofanorganicreac7on?
Analyzetheelectronicstructureofamolecule
- WhatinformaFoncanIobtainfromthepicturesofthefron7erMOofthismolecule?
HOMOLUMO
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LearnthecomputaFonaltoolsthatcanprovideanswers…
AnalyzethearomaFcityofamolecule
- Isthisnewmoleculearoma7c?
- DoesaromaFcityplayaroleinthisreac7onmechanism?
- WhichmoleculeismorearomaFcfromtheseseries?