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Relevant bibliographies by topics / Natural bond orbital (NBO)

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Journal articles

Academic literature on the topic 'Natural bond orbital (NBO)'

Author: Grafiati

Published: 4 June 2021

Last updated: 2 February 2022

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Journal articles on the topic "Natural bond orbital (NBO)"

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.

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2

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.

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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

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3

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.

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4

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.

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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.

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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.

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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

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6

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.

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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

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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.

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8

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.

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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

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9

Safonova, Liubov P., Michail G. Kiselev, and Irina V. Fedorova. "Complexes of sulfuric acid with N,N-dimethylformamide: An ab initio investigation." Pure and Applied Chemistry 85, no. 1 (2012): 225–36. http://dx.doi.org/10.1351/pac-con-12-01-04.

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The (H2SO4)2, H2SO4-DMF, and (H2SO4)2-DMF complexes have been investigated, using the B3LYP functional with cc-pVQZ basis set. The characteristics of structure and energetics for binary complexes of sulfuric acid with dimethylformamide (DMF) have been obtained for the first time. The H-bond formation both between molecules of sulfuric acid as well as sulfuric acid-DMF were studied, on the basis of Weinhold’s natural bond orbital (NBO) analysis. It was shown that the H-bond formation between sulfuric acid and DMF molecules is stronger than ones for the acids dimer. The value of charge transfer

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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.

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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.

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