Share
VIDEOS 1 TO 50
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
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
Bonding and Antibonding Molecular Orbitals
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
Jmol-NBO Visualization Helper
Jmol-NBO Visualization Helper
Published: 2013/07/28
Channel: Org Med Chem
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
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
CHEMISTRY 101: Molecular Orbital Theory, Bond order, bond strength, magnetic properties
CHEMISTRY 101: Molecular Orbital Theory, Bond order, bond strength, magnetic properties
Published: 2015/11/07
Channel: Matthew Gerner
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
The Tetrazine Ligation - Intrinsic Bond Orbitals
The Tetrazine Ligation - Intrinsic Bond Orbitals
Published: 2017/02/28
Channel: ClickChemist
Bonding of Ozone
Bonding of Ozone
Published: 2014/11/10
Channel: Chris Ozarka
Bond Order  (Quiz)
Bond Order (Quiz)
Published: 2012/08/14
Channel: Webcast-legacy Departmental
Molecular Orbitals and Resonance
Molecular Orbitals and Resonance
Published: 2011/10/16
Channel: DukeOpenChemistry
sp3 hybridized orbitals and sigma bonds | Structure and bonding | Organic chemistry | Khan Academy
sp3 hybridized orbitals and sigma bonds | Structure and bonding | Organic chemistry | Khan Academy
Published: 2017/09/22
Channel: ELLENT
Orbital Calculation
Orbital Calculation
Published: 2014/01/11
Channel: ahmad fitri
Mulliken population analysis Top # 6 Facts
Mulliken population analysis Top # 6 Facts
Published: 2015/10/30
Channel: Himandri Sinha
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
NBO analysis-organicchemistry Wagner College
NBO analysis-organicchemistry Wagner College
Published: 2014/11/19
Channel: Rob Craig
Molecular Orbitals of Ethene
Molecular Orbitals of Ethene
Published: 2012/10/30
Channel: Jay Shore
Chapter 1 – Electronic Structure and Bonding: Part 1 of 5
Chapter 1 – Electronic Structure and Bonding: Part 1 of 5
Published: 2015/08/29
Channel: Mike Christiansen
Molecular orbital Meaning
Molecular orbital Meaning
Published: 2015/04/18
Channel: SDictionary
Gennbo Helper (first preview)
Gennbo Helper (first preview)
Published: 2013/07/21
Channel: Org Med Chem
ETS-NOCV: Advanced chemical bonding analysis
ETS-NOCV: Advanced chemical bonding analysis
Published: 2014/03/03
Channel: AmsterdamDensityFunctional
Super Shiny Version of a Strain-Promoted Alkyne Azide Cycloaddition
Super Shiny Version of a Strain-Promoted Alkyne Azide Cycloaddition
Published: 2017/02/17
Channel: ClickChemist
Will Synthetic Vitamins Make Me Explode?
Will Synthetic Vitamins Make Me Explode?
Published: 2015/06/30
Channel: Professor Dave Explains
TOP 21 Goals Have Natural Orbital Variables | QQ288 Malaysia
TOP 21 Goals Have Natural Orbital Variables | QQ288 Malaysia
Published: 2017/05/27
Channel: QQ Malaysia
第19講 CH9 Covalent Bonding: Orbitals (B)
第19講 CH9 Covalent Bonding: Orbitals (B)
Published: 2013/01/12
Channel: NTHUOCW
Visualizing Orbitals
Visualizing Orbitals
Published: 2014/01/22
Channel: UofUChemistry
KNIME UGM 2013 Bernd Wiswedel talk- Part 3 NBO
KNIME UGM 2013 Bernd Wiswedel talk- Part 3 NBO
Published: 2013/03/22
Channel: KNIMETV
Avogadro with Gaussian Tutorial MOs
Avogadro with Gaussian Tutorial MOs
Published: 2012/06/01
Channel: IaNiusha
NBO Income Calculator
NBO Income Calculator
Published: 2014/03/30
Channel: Uling Cyril
Nbo Fast track system English version
Nbo Fast track system English version
Published: 2014/04/10
Channel: Uling Cyril
Polymers - Crash Course Chemistry #45
Polymers - Crash Course Chemistry #45
Published: 2014/01/06
Channel: CrashCourse
Why Is CO Polar and CO2 Nonpolar?
Why Is CO Polar and CO2 Nonpolar?
Published: 2015/12/04
Channel: The Organic Chemistry Tutor
The Electron: Crash Course Chemistry #5
The Electron: Crash Course Chemistry #5
Published: 2013/03/12
Channel: CrashCourse
Create Jmol Scripts for NBO Visualization
Create Jmol Scripts for NBO Visualization
Published: 2013/02/18
Channel: Org Med Chem
Análisis NBO con JmolNBO (NBO Analysis using JmolNBO)
Análisis NBO con JmolNBO (NBO Analysis using JmolNBO)
Published: 2016/08/26
Channel: UbEiDen Samboni
Deriving diborane molecular orbitals
Deriving diborane molecular orbitals
Published: 2013/02/21
Channel: ccclabmit
Hybridization of Orbitals
Hybridization of Orbitals
Published: 2015/09/10
Channel: SliderBase
Beautiful Visualization of Molecular Orbitals
Beautiful Visualization of Molecular Orbitals
Published: 2017/07/14
Channel: Rangsiman Ketkaew
Molecules and Compounds: Bond Lengths and Strengths
Molecules and Compounds: Bond Lengths and Strengths
Published: 2013/09/03
Channel: Dr. Holton's Chemistry Channel
Basic Atomic Structure: A Look Inside the Atom
Basic Atomic Structure: A Look Inside the Atom
Published: 2012/10/01
Channel: Tyler DeWitt
OAT: Atomic and Molecular Structure Part 5 - Linear Combination of 1s Atomic Orbitals
OAT: Atomic and Molecular Structure Part 5 - Linear Combination of 1s Atomic Orbitals
Published: 2015/04/07
Channel: Master the Content
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
Interpreting Gaussian Results
Interpreting Gaussian Results
Published: 2012/07/25
Channel: me0and0the0piano
NEXT
GO TO RESULTS [51 .. 100]

WIKIPEDIA ARTICLE

From Wikipedia, the free encyclopedia
  (Redirected from Natural Bond Orbital)
Jump to: navigation, search

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]

Disclaimer

None of the audio/visual content is hosted on this site. All media is embedded from other sites such as GoogleVideo, Wikipedia, YouTube etc. Therefore, this site has no control over the copyright issues of the streaming media.

All issues concerning copyright violations should be aimed at the sites hosting the material. This site does not host any of the streaming media and the owner has not uploaded any of the material to the video hosting servers. Anyone can find the same content on Google Video or YouTube by themselves.

The owner of this site cannot know which documentaries are in public domain, which has been uploaded to e.g. YouTube by the owner and which has been uploaded without permission. The copyright owner must contact the source if he wants his material off the Internet completely.

Powered by YouTube
Wikipedia content is licensed under the GFDL and (CC) license