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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
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Visualizing Natural Bond Orbitals
Visualizing Natural Bond Orbitals
Published: 2013/03/05
Channel: ccclabmit
Multiple NBOS With GaussView and WebMO
Multiple NBOS With GaussView and WebMO
Published: 2016/04/12
Channel: John Keller
Discovering Chemistry With Natural Bond Orbitals
Discovering Chemistry With Natural Bond Orbitals
Published: 2016/10/15
Channel: Verbeke
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Bonding and Antibonding Molecular Orbitals
Published: 2013/04/09
Channel: AK LECTURES
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
CTS 560 displaying charges
CTS 560 displaying charges
Published: 2012/07/23
Channel: szygmunt
NBO visualizer FAIL
NBO visualizer FAIL
Published: 2015/10/25
Channel: IaNiusha
Displaying orbitals with MacMolPlt
Displaying orbitals with MacMolPlt
Published: 2013/10/12
Channel: Jan Jensen
Jmol-NBO Visualization Helper
Jmol-NBO Visualization Helper
Published: 2013/07/28
Channel: Org Med Chem
The Tetrazine Ligation - Intrinsic Bond Orbitals
The Tetrazine Ligation - Intrinsic Bond Orbitals
Published: 2017/02/28
Channel: ClickChemist
Rise of the atomic orbitals ( spherical harminics )
Rise of the atomic orbitals ( spherical harminics )
Published: 2011/12/30
Channel: daigokuz
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
ETS-NOCV: Advanced chemical bonding analysis
ETS-NOCV: Advanced chemical bonding analysis
Published: 2014/03/03
Channel: AmsterdamDensityFunctional
NBO analysis-organicchemistry Wagner College
NBO analysis-organicchemistry Wagner College
Published: 2014/11/19
Channel: Rob Craig
Gaussian Frequency Analysis
Gaussian Frequency Analysis
Published: 2013/10/30
Channel: Carl Lira
Molecular Orbitals of Ethene
Molecular Orbitals of Ethene
Published: 2012/10/30
Channel: Jay Shore
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Interpreting Gaussian Results
Published: 2012/07/25
Channel: me0and0the0piano
Gennbo Helper (first preview)
Gennbo Helper (first preview)
Published: 2013/07/21
Channel: Org Med Chem
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Channel: ahmad fitri
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Bonding of Ozone
Published: 2014/11/10
Channel: Chris Ozarka
Non-Conservativeness of Natural Orbital Systems by Slobodan Nedic
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
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
CHEMISTRY 101: Molecular Orbital Theory, Bond order, bond strength, magnetic properties
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Published: 2015/11/07
Channel: Matthew Gerner
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Published: 2015/09/10
Channel: SliderBase
第19講 CH9 Covalent Bonding: Orbitals (B)
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Published: 2013/01/12
Channel: NTHUOCW
Chapter 1 – Electronic Structure and Bonding: Part 1 of 5
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Published: 2015/08/29
Channel: Mike Christiansen
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Avogadro with Gaussian Tutorial MOs
Published: 2012/06/01
Channel: IaNiusha
ADF Tutorial 11: Caffeine Bader (AIM) analysis, Benzene NBO visualization and Occupations
ADF Tutorial 11: Caffeine Bader (AIM) analysis, Benzene NBO visualization and Occupations
Published: 2015/12/10
Channel: AmsterdamDensityFunctional
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Hybridization Theory
Published: 2017/07/17
Channel: SponholtzProductions
KNIME UGM 2013 Bernd Wiswedel talk- Part 3 NBO
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Published: 2013/03/22
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The Electron: Crash Course Chemistry #5
The Electron: Crash Course Chemistry #5
Published: 2013/03/12
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Polymers - Crash Course Chemistry #45
Polymers - Crash Course Chemistry #45
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Atomic Emission Spectra and the Bohr Model of the Atom: Atomic Structure tutorial | Crash Chemistry
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CTS 560 generating ESP maps
CTS 560 generating ESP maps
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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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