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Avogadro with Gaussian + NBO
Avogadro with Gaussian + NBO
Published: 2015/05/06
Channel: IaNiusha
Comparing an MO with the Corresponding NBO Using WebMO
Comparing an MO with the Corresponding NBO Using WebMO
Published: 2016/04/10
Channel: John Keller
Visualizing Natural Bond Orbitals
Visualizing Natural Bond Orbitals
Published: 2013/03/05
Channel: ccclabmit
Discovering Chemistry With Natural Bond Orbitals
Discovering Chemistry With Natural Bond Orbitals
Published: 2016/10/15
Channel: Verbeke
Multiple NBOS With GaussView and WebMO
Multiple NBOS With GaussView and WebMO
Published: 2016/04/12
Channel: John Keller
Jmol-NBO Visualization Helper
Jmol-NBO Visualization Helper
Published: 2013/07/28
Channel: Org Med Chem
Rise of the atomic orbitals ( spherical harminics )
Rise of the atomic orbitals ( spherical harminics )
Published: 2011/12/30
Channel: daigokuz
Download Valency and Bonding A Natural Bond Orbital Donor Acceptor Perspective PDF
Download Valency and Bonding A Natural Bond Orbital Donor Acceptor Perspective PDF
Published: 2017/02/07
Channel: N. Octari
NBO visualizer FAIL
NBO visualizer FAIL
Published: 2015/10/25
Channel: IaNiusha
Chemistry - Molecular Structure (22 of 45) Bonding Theory - Basics - Methane -CH4
Chemistry - Molecular Structure (22 of 45) Bonding Theory - Basics - Methane -CH4
Published: 2014/01/18
Channel: Michel van Biezen
Displaying orbitals with MacMolPlt
Displaying orbitals with MacMolPlt
Published: 2013/10/12
Channel: Jan Jensen
Gaussian Frequency Analysis
Gaussian Frequency Analysis
Published: 2013/10/30
Channel: Carl Lira
Intrinsic Bond Orbital Analysis of a Strain-Promoted Alkyne Azide Cycloaddition
Intrinsic Bond Orbital Analysis of a Strain-Promoted Alkyne Azide Cycloaddition
Published: 2017/02/17
Channel: ClickChemist
Create Jmol Scripts for NBO Visualization
Create Jmol Scripts for NBO Visualization
Published: 2013/02/18
Channel: Org Med Chem
Time evolution of the density, natural orbitals, and Sg
Time evolution of the density, natural orbitals, and Sg
Published: 2014/09/23
Channel: Quantum Cinema
DAT: Atomic and Molecular Structure Part 5:Molecular Orbital Diagram for H2 molecule Explained!
DAT: Atomic and Molecular Structure Part 5:Molecular Orbital Diagram for H2 molecule Explained!
Published: 2015/04/07
Channel: Master the Content
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Molecular Orbitals and Resonance
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Channel: DukeOpenChemistry
NBO analysis-organicchemistry Wagner College
NBO analysis-organicchemistry Wagner College
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Channel: Rob Craig
Diels-Alder Cycloaddition - Intrinsic Bond Orbital Visualization - Shiny Version
Diels-Alder Cycloaddition - Intrinsic Bond Orbital Visualization - Shiny Version
Published: 2017/02/21
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ETS-NOCV: Advanced chemical bonding analysis
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Channel: AmsterdamDensityFunctional
CTS 560 displaying charges
CTS 560 displaying charges
Published: 2012/07/23
Channel: szygmunt
Avogadro with Gaussian Tutorial MOs
Avogadro with Gaussian Tutorial MOs
Published: 2012/06/01
Channel: IaNiusha
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Orbital Calculation
Published: 2014/01/11
Channel: ahmad fitri
Molecular Orbitals of Ethene
Molecular Orbitals of Ethene
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Channel: Jay Shore
Lecture 15 - Chemical Reactivity: SOMO, HOMO, and LUMO
Lecture 15 - Chemical Reactivity: SOMO, HOMO, and LUMO
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Channel: Chang Barrick
Beautiful Visualization of Molecular Orbitals
Beautiful Visualization of Molecular Orbitals
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Channel: Rangsiman Ketkaew
CHEMISTRY 101: Molecular Bond Theory, Bond order, bond strength, magnetic properties
CHEMISTRY 101: Molecular Bond Theory, Bond order, bond strength, magnetic properties
Published: 2015/11/07
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Non-Conservativeness of Natural Orbital Systems by Slobodan Nedic
Published: 2016/07/25
Channel: John Chappell
Jmol Viewer and display of NBOs in web browsers
Jmol Viewer and display of NBOs in web browsers
Published: 2012/11/18
Channel: Org Med Chem
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第19講 CH9 Covalent Bonding: Orbitals (B)
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Anti bonding Molecular Orbital Vs Boding - Difference Between Anti bonding Molecular Orbital And B
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The Electron: Crash Course Chemistry #5
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WIKIPEDIA ARTICLE

From Wikipedia, the free encyclopedia
  (Redirected from Natural Bond Orbital)
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In quantum chemistry, a natural bond orbital or NBO is a calculated bonding orbital with maximum electron density. The NBOs are one of a sequence of natural localized orbital sets that include "natural atomic orbitals" (NAO), "natural hybrid orbitals" (NHO), "natural bonding orbitals" (NBO) and "natural (semi-)localized molecular orbitals" (NLMO). These natural localized sets are intermediate between basis atomic orbitals (AO) and molecular orbitals (MO):

Atomic orbital → NAO → NHO → NBO → NLMO → Molecular orbital

Natural (localized) orbitals are used in computational chemistry to calculate the distribution of electron density in atoms and in bonds between atoms. They have the "maximum-occupancy character" in localized 1-center and 2-center regions of the molecule. Natural bond orbitals (NBOs) include the highest possible percentage of the electron density, ideally close to 2.000, providing the most accurate possible “natural Lewis structure” of ψ. A high percentage of electron density (denoted %-ρL), often found to be >99% for common organic molecules, correspond with an accurate natural Lewis structure.

The concept of natural orbitals was first introduced by Per-Olov Löwdin in 1955, to describe the unique set of orthonormal 1-electron functions that are intrinsic to the N-electron wavefunction.[1]

Theory[edit]

Each bonding NBO σAB (the donor) can be written in terms of two directed valence hybrids (NHOs) hA, hB on atoms A and B, with corresponding polarization coefficients cA, cB:

σAB = cA hΑ + cB hB

The bonds vary smoothly from covalent (cA = cB) to ionic (cA >> cB) limit.

Each valence bonding NBO σ must be paired with a corresponding valence antibonding NBO σ* (the acceptor) to complete the span of the valence space:

σAB* = cA hΑcB hB

The bonding NBOs are of the "Lewis orbital"-type (occupation numbers near 2); antibonding NBOs are of the "non-Lewis orbital"-type (occupation numbers near 0). In an idealized Lewis structure, full Lewis orbitals (two electrons) are complemented by formally empty non-Lewis orbitals. Weak occupancies of the valence antibonds signal irreducible departures from an idealized localized Lewis structure, which means true "delocalization effects".[1]

Lewis structures[edit]

With a computer program that can calculate NBOs, optimal Lewis structures can be found. An optimal Lewis structure can be defined as that one with the maximum amount of electronic charge in Lewis orbitals (Lewis charge). A low amount of electronic charge in Lewis orbitals indicates strong effects of electron delocalization.

In resonance structures, major and minor contributing structures may exist. For amides, for example, NBO calculations show that the structure with a carbonyl double bond is the dominant Lewis structure. However, in NBO calculations, "covalent-ionic resonance" is not needed due to the inclusion of bond-polarity effects in the resonance structures.[2] This is similar to other modern valence bond theory methods.

See also[edit]

References[edit]

  1. ^ a b Weinhold, Frank; Landis, Clark R. (2001). "Natural Bond Orbitals and Extensions of Localized Bonding Concepts" (PDF). Chemistry Education Research and Practice. 2 (2): 91–104. doi:10.1039/B1RP90011K. 
  2. ^ Weinhold, Frank; Landis, Clark R. (2012). Discovering Chemistry With Natural Bond Orbitals. New Jersey: John Wiley & Sons. pp. 132–133. ISBN 978-1-118-22916-3. 

External links[edit]

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