Molecular Orbitals-Boron Oxygen Pyridine v3

of 2 /2
Boron 2 B m Energy (Ha) 2 -24.63649 4 -24.51843 α HOMO-1 E= – 10.51 eV 2s 1 β HOMO E= – 9.23 eV 2s 2 β LUMO E= – 1.82 eV 2p x β LUMO+1 E= – 1.82 eV 2p z β LUMO+2 E= – 0.568 eV 2p y α HOMO E= – 4.75 eV 2p y α LUMO – 2.19 eV 2p x α LUMO+1 – 2.19 eV 2p z Show the orbitals for the multiplicity with lowest energy

Embed Size (px)

description

Molecular orbitals/ HOMO LUMO bands of Boron Oxygen and Prydine

Transcript of Molecular Orbitals-Boron Oxygen Pyridine v3

Boron LUMO+1 2.19 eV 2pz LUMO+2 E= 0.568 eV 2py LUMO+1 E= 1.82 eV 2pz LUMO E= 1.82 eV 2px

LUMO 2.19 eV 2px

HOMO E= 4.75 eV 2py

2B

m

Energy (Ha) -24.63649 -24.51843

Show the orbitals for the multiplicity with lowest energy

2 4

HOMO E= 9.23 eV 2s2 HOMO-1 E= 10.51 eV 2s1

Molecular OrbitalsOxygen Atomic Orbitals Oxygen m=3 E= -75.03133 Ha

Pyridine Molecular Orbitals Pyridine m=1 E= -248.18842 Ha L: -0.69 eV H: -6.93 eV

L: -4.24 eV

H: -10.10 eV H: -8.64 eV

Atomic and molecular orbitals are calculated for the analysis of molecules electronic structure


Inorganic Chemistry with Doc M. Day 6. Molecular Orbitals ...mattson.creighton.edu/InorganicChemWeb/InorganicWorksheets/Day_6... · Inorganic Chemistry with Doc M. Day 6. Molecular
Inorganic Chemistry with Doc M. Day 6. Molecular Orbitals ...mattson.creighton.edu/InorganicChemWeb/InorganicWorksheets/Day_6... · Inorganic Chemistry with Doc M. Day 6. Molecular
1.3 Review of atomic orbitals and their shapes
1.3 Review of atomic orbitals and their shapes
Inorganic Chemistry with Doc M. Day 7. Molecular orbitals ...mattson.creighton.edu/.../InorganicWorksheets/...Orbital_Thy_II.pdf · Day 7 Molecular Orbital Theory Part 2 1 Inorganic
Inorganic Chemistry with Doc M. Day 7. Molecular orbitals ...mattson.creighton.edu/.../InorganicWorksheets/...Orbital_Thy_II.pdf · Day 7 Molecular Orbital Theory Part 2 1 Inorganic
Hydrogen Atom – Atomic Orbitals Lecture - 3 X Y Z x P (e - ) z Q y R.
Hydrogen Atom – Atomic Orbitals Lecture - 3 X Y Z x P (e - ) z Q y R.
Atomic Orbitals
Atomic Orbitals
Effects of foliar boron application on seed composition, cell wall … · 2017. 4. 12. · ORIGINAL RESEARCH ARTICLE published: 23 July 2013 doi: 10.3389/fpls.2013.00270 Effects of
Effects of foliar boron application on seed composition, cell wall … · 2017. 4. 12. · ORIGINAL RESEARCH ARTICLE published: 23 July 2013 doi: 10.3389/fpls.2013.00270 Effects of
α-Funzionalizzazione organocatalitica …are used. The pyridine portion added to the aldehyde losing aromaticity and forming a dihydropyridine derivative. The optimization of the
α-Funzionalizzazione organocatalitica …are used. The pyridine portion added to the aldehyde losing aromaticity and forming a dihydropyridine derivative. The optimization of the
CHEM 213 · Web viewthe bond order can be calculated using the equation bond order = 0.5 (number in bonding orbitals – number in antibonding orbitals) the bond order can be used
CHEM 213 · Web viewthe bond order can be calculated using the equation bond order = 0.5 (number in bonding orbitals – number in antibonding orbitals) the bond order can be used
XIV. Acronyms, Abbreviations and Definitions€¦ · ACF Activated carbon fibers A/cm2 Amps per square ... BG-DW 65% bio-glycol-35% distilled water B-G Boron doped graphitic material
XIV. Acronyms, Abbreviations and Definitions€¦ · ACF Activated carbon fibers A/cm2 Amps per square ... BG-DW 65% bio-glycol-35% distilled water B-G Boron doped graphitic material
Conductometric Studies of Charge Transfer Complexes ... · Conductometric Studies of Charge ... carbonitrile and primary or secondary aliphatic amines and pyridine – 2,4 ... Titration
Conductometric Studies of Charge Transfer Complexes ... · Conductometric Studies of Charge ... carbonitrile and primary or secondary aliphatic amines and pyridine – 2,4 ... Titration
Quantum Mechanics and Atomic Orbitals E = hν λbutane.chem.uiuc.edu/cyerkes/chem102ae_fa08/homepage...Quantum Mechanics and Atomic Orbitals Bohr and Einstein demonstrated the particle
Quantum Mechanics and Atomic Orbitals E = hν λbutane.chem.uiuc.edu/cyerkes/chem102ae_fa08/homepage...Quantum Mechanics and Atomic Orbitals Bohr and Einstein demonstrated the particle
1 Atomic Orbital Theory - Educypedia, The educational ...educypedia.karadimov.info/library/0471680281.pdf · 1.38 Atomic Orbitals for Many-Electron Atoms 17 ... any particular instant
1 Atomic Orbital Theory - Educypedia, The educational ...educypedia.karadimov.info/library/0471680281.pdf · 1.38 Atomic Orbitals for Many-Electron Atoms 17 ... any particular instant
Welcome to 3 · Atomic orbitals Molecular orbitals Image by MIT OpenCourseWare. 2p 2p s 2p* s 2p s 2s* s 2s px* px py* py 2s 2s e.g. N 2, B 2, C 2 ... Hybrid Orbital Three sp2 Hybrid
Welcome to 3 · Atomic orbitals Molecular orbitals Image by MIT OpenCourseWare. 2p 2p s 2p* s 2p s 2s* s 2s px* px py* py 2s 2s e.g. N 2, B 2, C 2 ... Hybrid Orbital Three sp2 Hybrid
2 Atomic and Molecular Orbitals - Washington University in ... · Atomic and Molecular Orbitals 2.1 Atomic Orbitals According to quantum mechanics, an electron bound to an atom cannot
2 Atomic and Molecular Orbitals - Washington University in ... · Atomic and Molecular Orbitals 2.1 Atomic Orbitals According to quantum mechanics, an electron bound to an atom cannot
Supporting Information · Metal-Free Tandem Cycloaddition Strategy for the Synthesis of Indolizines from Pyridine Derivatives and γ-Bromo-Crotonates under Mild Conditions . Yanqiu
Supporting Information · Metal-Free Tandem Cycloaddition Strategy for the Synthesis of Indolizines from Pyridine Derivatives and γ-Bromo-Crotonates under Mild Conditions . Yanqiu
CuH-Catalyzed Asymmetric Reduction of α,β … · catalyzed hydroformylation and decarboxylation reactions ... pyridine (2f), pyrazole (2g), and benzofuran ... development of other
CuH-Catalyzed Asymmetric Reduction of α,β … · catalyzed hydroformylation and decarboxylation reactions ... pyridine (2f), pyrazole (2g), and benzofuran ... development of other
Hybrid Orbitals
Hybrid Orbitals
Polyelectrolyte Solution Rheology - 東京大学 物性研究所 · 2010-08-29 · Polyelectrolyte Solution Rheology Partially quaternized poly(2-vinyl pyridine) in ethylene glycol
Polyelectrolyte Solution Rheology - 東京大学 物性研究所 · 2010-08-29 · Polyelectrolyte Solution Rheology Partially quaternized poly(2-vinyl pyridine) in ethylene glycol
Unexpected Reconstruction of the α-Boron (111) Surfaceuspex-team.org/attachments/category/10/alpha-Boron.pdf ·  · 2018-02-20hexagon along the equator of an icosahedron [2]. The
Unexpected Reconstruction of the α-Boron (111) Surfaceuspex-team.org/attachments/category/10/alpha-Boron.pdf ·  · 2018-02-20hexagon along the equator of an icosahedron [2]. The
Functional Groups, Orbitals, and Geometry. Resonance Structures.
Functional Groups, Orbitals, and Geometry. Resonance Structures.