Relevant bibliographies by topics / Natural Bond Orbital (NBO) analysis

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'Natural Bond Orbital (NBO) analysis'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic 'Natural Bond Orbital (NBO) analysis.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Journal articles on the topic "Natural Bond Orbital (NBO) analysis"

1

Glendening, Eric D., Clark R. Landis, and Frank Weinhold. "NBO 6.0: Natural bond orbital analysis program." Journal of Computational Chemistry 34, no. 16 (2013): 1429–37. http://dx.doi.org/10.1002/jcc.23266.

Full text
APA, Harvard, Vancouver, ISO, and other styles
2

Glendening, Eric D., Clark R. Landis, and Frank Weinhold. "Erratum: NBO 6.0: Natural bond orbital analysis program." Journal of Computational Chemistry 34, no. 24 (2013): 2134. http://dx.doi.org/10.1002/jcc.23366.

Full text
APA, Harvard, Vancouver, ISO, and other styles
3

Li, Xiao-Hong, Rui-Zhou Zhang, and Xian-Zhou Zhang. "Theoretical investigation of some N-nitrosodiphenylamine biological molecules — A natural bond orbital (NBO) study." Canadian Journal of Chemistry 89, no. 10 (2011): 1230–35. http://dx.doi.org/10.1139/v11-084.

Full text
Abstract:
Theoretical study of several N-nitrosodiphenylamine biological molecules has been performed using quantum computational ab initio RHF and density functional B3LYP and B3PW91 methods with 6–311G++(d,p) basis set. Geometries obtained from density functional theory (DFT) calculations were used to perform Natural bond orbital (NBO) analysis. The p characters of two nitrogen natural hybrid orbitals (NHOs) σN3−N2 increase with increasing σp values of the substituents on the benzene, which results in a lengthening of the N3–N2 bond. The p characters of oxygen NHO σO1−N2 and nitrogen NHO σO1−N2 bond o
APA, Harvard, Vancouver, ISO, and other styles
4

Joshi, Bhawani Datt, Poonam Tandon, and Sudha Jain. "Differential Scanning Calorimetry, NBO and Hyperpolarizability Analysis of Yohimbine Hydrochloride." Himalayan Physics 3 (December 26, 2012): 44–49. http://dx.doi.org/10.3126/hj.v3i0.7276.

Full text
Abstract:
Yohimbine (C21H27N2O3) is one of the most important indole alkaloid. Differential scanning calorimetry, natural bond orbital (NBO) analysis and dipole moment with hyperpolarizability have been performed for molecular characterization. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. The results show that charge in electron density (ED) in the ?* and ?* anti bonding orbitals and E(2) energies confirms the occurrence of intra molecular charge transfer (ICT) within the molecule.The Himalayan PhysicsVol. 3, No. 32012
APA, Harvard, Vancouver, ISO, and other styles
5

Monajjemi, Majid, Halleh H. Haeri, and Malihe T. Azad. "Theoritical ab initio study of Internal Rotation Barriers, Structures Stabilities and Population of Formamide." Journal of Chemical Research 2002, no. 8 (2002): 403–6. http://dx.doi.org/10.3184/030823402103172473.

Full text
Abstract:
The internal rotational barriers for formamide are calculated in gas and solution phases (acetonitrile) at the HF/6-31G* (16.64 and 16.18 kcal/mol, respectively) and MP2/6-31G* (16.86 and 16.71 kcal/ mol, respectively) level of theory. Calculated parameters are compared with experimental data and there is a good agreement between them. Orbital populations are obtained by MPA (mulliken population analysis) and NPA (natural population analysis) methods and bond energies are calculated by the NBO method (natural bond orbitals). The distribution of atomic charges are also given. These calculation
APA, Harvard, Vancouver, ISO, and other styles
6

Matin, Mohammad A., Mohammad Alauddin, Tapas Debnath, M. Saiful Islam, and Mohammed A. Aziz. "DFT and TD-DFT Study of [Tris(dithiolato)M]3- Complexes[M= Cr, Mn and Fe]: Electronic Structures, Properties and Analyses." Dhaka University Journal of Science 67, no. 1 (2019): 63–68. http://dx.doi.org/10.3329/dujs.v67i1.54576.

Full text
Abstract:
Using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) methods, transition metal complexes of benzene-1, 2-dithiolate (L2-) ligand from Cr to Fe have been studied theoretically. The ground state geometries, binding energies, UV-Visible spectra (UV-Vis), frontier molecular orbitals (FMOs) analysis, charge analysis and natural bond orbital (NBO) have been calculated. The structural parameters are in good accord with the experimental data. The metal-ligand binding energies are one (1) order of magnitude higher than the physisorption energy of a benzene-1, 2-dt
APA, Harvard, Vancouver, ISO, and other styles
7

Li, Xiao-Hong, Geng-Xin Yin, and Xian-Zhou Zhang. "Natural bond orbital (NBO) population analysis of some benzyl nitrites." Journal of Molecular Structure: THEOCHEM 957, no. 1-3 (2010): 61–65. http://dx.doi.org/10.1016/j.theochem.2010.07.005.

Full text
APA, Harvard, Vancouver, ISO, and other styles
8

Momeni, Mohammad R., Lisa Shulman, Eric Rivard, and Alex Brown. "Interplay of donor–acceptor interactions in stabilizing boron nitride compounds: insights from theory." Physical Chemistry Chemical Physics 17, no. 25 (2015): 16525–35. http://dx.doi.org/10.1039/c5cp01993a.

Full text
Abstract:
The chemical bonds in donor–acceptor stabilized linear and cyclic (BN)<sub>n</sub> (n = 1–3) adducts are examined using natural bond orbital (NBO), atoms-in-molecules (AIM), and energy decomposition (EDA-NOCV) analyses.
APA, Harvard, Vancouver, ISO, and other styles
9

Abbaz, Tahar, Amel Bendjeddou, and Didier Villemin. "Molecular structure, HOMO, LUMO, MEP, natural bond orbital analysis of benzo and anthraquinodimethane derivatives." Pharmaceutical and Biological Evaluations 5, no. 2 (2018): 27. http://dx.doi.org/10.26510/2394-0859.pbe.2018.04.

Full text
Abstract:
Objective: Optimized molecular structures have been investigated by DFT/B3LYP method with 6-31G (d,p) basis set. Stability of Benzo and anthraquinodimethane derivatives 1-4, hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed by using natural bond orbital (NBO) analysis. Electronic structures were discussed and the relocation of the electron density was determined. Molecular electrostatic potential (MEP), local density functional descriptors has been studied. Nonlinear optical (NLO) properties were also investigated. In addition, frontier mol
APA, Harvard, Vancouver, ISO, and other styles
10

Laconsay, Croix J., Ka Yi Tsui, and Dean J. Tantillo. "Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations." Chemical Science 11, no. 8 (2020): 2231–42. http://dx.doi.org/10.1039/c9sc05161a.

Full text
Abstract:
We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.
APA, Harvard, Vancouver, ISO, and other styles
More sources

Dissertations / Theses on the topic "Natural Bond Orbital (NBO) analysis"

1

Santana, Rafael Germano [UNIFESP]. "Análise conformacional e das interações eletrônicas de algumas 2-acetamido-3-metil-3-nitrososulfanil-N-arilbutanamidas: S-nitrosotióis com potencial atividade biológica." Universidade Federal de São Paulo (UNIFESP), 2012. http://repositorio.unifesp.br/handle/11600/8899.

Full text
Abstract:
Made available in DSpace on 2015-07-22T20:49:20Z (GMT). No. of bitstreams: 0 Previous issue date: 2012-02-29. Added 1 bitstream(s) on 2015-08-11T03:26:18Z : No. of bitstreams: 1 Publico-13280.pdf: 1828173 bytes, checksum: df8fb9928c37e920c5f9a2281ba9c092 (MD5)<br>O presente trabalho trata do estudo conformacional de S-nitrosotióis com potencial atividade biológica, 2–acetamido-3-metil-3-nitrosossulfanil-N-arilbutanamidas, e de seus tióis precursores, 2–acetamido-3-mercapto-3-metil-N-arilbutanamidas. As conformações de menor energia dos S-nitrosotióis e tióis em estudo são estabilizadas por
APA, Harvard, Vancouver, ISO, and other styles
2

Nguyen, Thi Ai Nhung. "Transition metal complexes of NHE ligands [(CO)4W-{NHE}] with E = C – Pb as tracers in environmental study: structures, energies, and natural bond orbital of molecular interaction." Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-190482.

Full text
Abstract:
Quantum chemical calculations at BP86/TZVPP//BP86/SVP have been carried out for the Nheterocylic carbene and analogues complexes (tetrylene) [(CO)4W-NHE] (W4-NHE) with E = C – Pb. The tetrylene complexes W4-NHE possess end-on-bonded NHE ligands (E = C, Si), while for E = Ge and Sn, they possess slightly side-on-bonded ligands. The strongest side-on-bonded ligand when E = Pb has a bending angle of 102.9°. The trend of the bond dissociations energies (BDEs) for the W-E bond is W4-NHC &gt; W4-NHSi &gt; W4-NHGe &gt; W4-NHSn &gt; W4-NHPb. Analysis of the bonding situation suggests that the NHE liga
APA, Harvard, Vancouver, ISO, and other styles
3

Nguyen, Thi Ai Nhung. "Transition metal complexes of NHE ligands [(CO)4W-{NHE}] with E = C – Pb as tracers in environmental study: structures, energies, and natural bond orbital of molecular interaction: Research article." Technische Universität Dresden, 2014. https://tud.qucosa.de/id/qucosa%3A29086.

Full text
Abstract:
Quantum chemical calculations at BP86/TZVPP//BP86/SVP have been carried out for the Nheterocylic carbene and analogues complexes (tetrylene) [(CO)4W-NHE] (W4-NHE) with E = C – Pb. The tetrylene complexes W4-NHE possess end-on-bonded NHE ligands (E = C, Si), while for E = Ge and Sn, they possess slightly side-on-bonded ligands. The strongest side-on-bonded ligand when E = Pb has a bending angle of 102.9°. The trend of the bond dissociations energies (BDEs) for the W-E bond is W4-NHC > W4-NHSi > W4-NHGe > W4-NHSn > W4-NHPb. Analysis of the bonding situation suggests that the NHE ligands in W4-NH
APA, Harvard, Vancouver, ISO, and other styles
4

Viana, Marco Antonio de Abreu. "Ligações de hidrogênio usuais e não usuais: um estudo comparativo das propriedades moleculares e topológicas da densidade eletrônica em HCCH --- HX e HCN --- HX com X = F, CI, CN e CCH." Universidade Federal da Paraí­ba, 2013. http://tede.biblioteca.ufpb.br:8080/handle/tede/7117.

Full text
Abstract:
Made available in DSpace on 2015-05-14T13:21:30Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 4538639 bytes, checksum: 981ce0eef0681003af97d1a8046c66ee (MD5) Previous issue date: 2013-08-06<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES<br>The aim of this work was to study two kinds of intermolecular hydrogen bonding, the non-usual that is represented by the interaction between acetylene and the HX species (C2H2 --- HX) and the usual that is represented by the interaction between hydrogen cyanide and HX species, with X = F, Cl, CN, and HCCH. This interaction promot
APA, Harvard, Vancouver, ISO, and other styles
5

Hsu, Wen-Yi, and 許文一. "Applications of Natural Bond Orbital (NBO) Analysis: Transition-metal hexacarbonyl and mono-substituted pentacarbonyl complexes." Thesis, 2007. http://ndltd.ncl.edu.tw/handle/97658299658745029363.

Full text
Abstract:
博士<br>國立成功大學<br>化學系碩博士班<br>96<br>This article includes four units and the first unit contains Ab Initio Molecular Orbital (MO) theory. Here it introduces the Hamiltonian and wavefunctions of the Schrödinger equation, and molecular orbitals obtained from the Schrödinger equation. The related software introduction is Gaussian package in chief. The second unit covers Natural Bond Orbital (NBO) analysis. It could acquire quantized Lewis structures on the basis of the density matrix obtained from MO theory. According to second-order perturbation theory, the donor-acceptor interaction between bondin
APA, Harvard, Vancouver, ISO, and other styles
6

Badenhoop, Jay Kent. "Natural bond orbital analysis of resonance and steric interactions." 1994. http://catalog.hathitrust.org/api/volumes/oclc/32068835.html.

Full text
APA, Harvard, Vancouver, ISO, and other styles

Book chapters on the topic "Natural Bond Orbital (NBO) analysis"

1

Jameh-Bozorghi, Saeed, Davood Nori-Shargh, Romina Shakibazadeh, and Farzad Deyhimi. "DFT Study and NBO (Natural Bond Orbital) Analysis of the Mutual Interconversion of Cumulene Compounds." In Advances in Computational Methods in Sciences and Engineering 2005 (2 vols). CRC Press, 2022. http://dx.doi.org/10.1201/9780429077166-61.

Full text
APA, Harvard, Vancouver, ISO, and other styles
2

Nori-Shargh, Davood, Fahimeh Roohi, Farzad Deyhimi, and Reza Naeem-Abyaneh. "Natural Bond Orbital (NBO) Analysis of the Metallotropic Shifts in Cyclopentadienyl(trimethyl)silane, -germane and -stannane." In Advances in Computational Methods in Sciences and Engineering 2005 (2 vols). CRC Press, 2022. http://dx.doi.org/10.1201/9780429077166-104.

Full text
APA, Harvard, Vancouver, ISO, and other styles
3

Glendening, Eric D., Clark R. Landis, and Frank Weinhold. "6 Natural bond orbital theory: Discovering chemistry with NBO7." In Complementary Bonding Analysis. De Gruyter, 2021. http://dx.doi.org/10.1515/9783110660074-006.

Full text
APA, Harvard, Vancouver, ISO, and other styles
4

Antony Muthu Prabhu, A. "Spectral and Theoretical Studies of Benzimidazole and 2-Phenyl Substituted Benzimidazoles." In Benzimidazole. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.101966.

Full text
Abstract:
This chapter discusses about the spectral and theoretical aspects of selected benzimidazole and 2-phenyl substituted benzimidazole molecules. The synthesis of these benzimidazoles was reported in many methods by the reaction between o-phenylenediamine with formic acid, aromatic aldehydes and N-benzylbezene-1,2-diamine in presence of oxidant tert-butyl hydroperoxide (TBHP). The spectral analysis of these molecules mainly such as UV-visible, fluorescence in solvents will be included in this chapter and discussed about the absorption, fluorescence maximum, conjugation, transition. Further the opt
APA, Harvard, Vancouver, ISO, and other styles
5

Khanmohammadi, Azadeh. "Investigation of Non-Covalent Interactions of Copper (II) Complexes with Small Biomolecules." In Copper - From the Mineral to the Final Application [Working Title]. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.106216.

Full text
Abstract:
In this chapter, the influence of non-covalent interactions on the complexes formed by the various biomolecules (mesalazine, para-aminosalicylic acid, acetaminophen, psoralen, and methyl salicylate) with the Cu2+ cation is investigated using the density functional theory (DFT) method. Since the interactions involving aromatic rings are crucial binding forces in chemical systems, this is exciting research trying to understand and control the effect of non-covalent interactions responsible for complicated functions in nature. Herein, the calculations are performed in the gas phase and water solv
APA, Harvard, Vancouver, ISO, and other styles
6

Weinhold, F. "Natural Bond Orbital Analysis of Photochemical Excitation, With Illustrative Applications to Vinoxy Radical." In Computational Methods in Photochemistry. CRC Press, 2005. http://dx.doi.org/10.1201/9781420030587.ch7.

Full text
APA, Harvard, Vancouver, ISO, and other styles
7

Glendening, Eric D., Devin M. Hiatt, and Frank Weinhold. "Natural Bond Orbital Analysis of Chemical Structure, Spectroscopy, and Reactivity: How it Works." In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-12-821978-2.00077-5.

Full text
APA, Harvard, Vancouver, ISO, and other styles

Conference papers on the topic "Natural Bond Orbital (NBO) analysis"

1

Ridha, Salah M. A., Zahraa Talib Ghaleb, Abdulhakim Shaker Mohammed, and Abdulhadi Mirdan Ghaleb. "Natural bond orbital (NBO) analysis of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea molecule based on DFT calculations." In 6TH INTERNATIONAL CONFERENCE FOR PHYSICS AND ADVANCE COMPUTATION SCIENCES: ICPAS2024. AIP Publishing, 2025. https://doi.org/10.1063/5.0265799.

Full text
APA, Harvard, Vancouver, ISO, and other styles
2

Moharana, Maheswata, Satya Narayan Sahu, and Subrat Kumar Pattanayak. "Natural bond orbital analysis of creatinine: A DFT approach study." In ADVANCES IN BASIC SCIENCE (ICABS 2019). AIP Publishing, 2019. http://dx.doi.org/10.1063/1.5122636.

Full text
APA, Harvard, Vancouver, ISO, and other styles
3

Rastogi, V. K., M. Amalanathan, I. Hubert Joe, P. M. Champion, and L. D. Ziegler. "Natural Bond Orbital Analysis and Vibrational Spectral Investigation of 3,5-(Dinitro benzoic acid)." In XXII INTERNATIONAL CONFERENCE ON RAMAN SPECTROSCOPY. AIP, 2010. http://dx.doi.org/10.1063/1.3482712.

Full text
APA, Harvard, Vancouver, ISO, and other styles
4

Prabu, K. M., P. Arachimani, M. Anand Sagaya Chinnarani, G. Kalaiyan, and S. Suresh. "Molecular structure, vibrational, non-linear optical and natural bond orbital analysis of 7-amino-4-methylcoumarin: A quantum chemical study." In RECENT TRENDS IN PURE AND APPLIED MATHEMATICS. AIP Publishing, 2019. http://dx.doi.org/10.1063/1.5135246.

Full text
APA, Harvard, Vancouver, ISO, and other styles
5

Silva, Victor Hugo Malamace da, and Glaucio Braga Ferreira. "Chemical interaction study between xanthate ligand and lead (II) using NBO, EDA and QTAIM analysis." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020159.

Full text
Abstract:
As a useful flotation agent, the xanthate ligand, O-alkyldithiocarbonates, has been used by different countries by its easy and inexpensive synthesis. More recently papers explored many different applications using this ligand within a complex of several metals cation. In order to study the proprieties of the lead (II) complex with such ligand, the object of this work is to provide a better understanding of the Pb-S bond using different theoretical approaches as NBO, EDA and QTAIM analysis and the influence caused by the different alkyl groups of the ligand. By an optimized structure, the NBO
APA, Harvard, Vancouver, ISO, and other styles
6

Kosanović, Marta, Thomas Eichhorn, Dejan Milenković, Goran Kaluđerović, Jasmina Dimitrić Marković, and Dušan Dimić. "Synthesis, spectroscopic, and quantum-chemical analysis of mononuclear Ru(II)-naphthylhydrazine complex." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.391k.

Full text
Abstract:
Ruthenium(II) complexes have become increasingly recognized and utilized as potent anticancer agents in recent years. These compounds possess unique capabilities in targeting cancer cells and interfering with vital cellular processes, offering new hope in the relentless battle against cancer. This research study focuses on the characterization of a newly synthesized Ru(II)-naphthylhydrazine complex by IR and NMR spectroscopies. NMR spectral data have revealed the presence of different chemical environments within 1 based on the chemical shifts observed in the 1H and 13C NMR spectra. The infrar
APA, Harvard, Vancouver, ISO, and other styles
7

Atanasković, Ana, Thomas Eichhorn, Dejan Milenković, Dušan Dimić, Goran Kaluđerović, and Jasmina Dimitrić Marković. "Synthesis, spectroscopic, and theoretical analysis of Ru(II)-phenylhydrazine complex." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.395a.

Full text
Abstract:
In recent decades, metal-based chemotherapeutics have attracted considerable attention and excitement within the oncology research community, with ruthenium(II) complexes emerging as a particularly promising class of anticancer agents. In this study, the synthesis of a new ruthenium complex was performed, followed by its structural characterization using NMR and IC spectroscopy. The compound’s infrared spectrum reveals characteristic bands corresponding to N-H and C-H stretching vibrations from sp2 and sp3 hybridized carbon atoms, vibrations of aromatic rings and additional vibrations related
APA, Harvard, Vancouver, ISO, and other styles
You might also be interested in the extended bibliographies on the topic 'Natural Bond Orbital (NBO) analysis' for particular source types:
Journal articles
We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!

To the bibliography