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What is NBO analysis and how is it useful?
International Reviews in Physical Chemistry, 2016Natural bond orbital (NBO) analysis is one of many available options for ‘translating’ computational solutions of Schrodinger’s wave equation into the familiar language of chemical bonding concepts. In this Review, we first address the title questions by describing characteristic features that distinguish NBO from alternative analysis methodologies (e ...
F. Weinhold +2 more
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Spectroscopy of NbO: Characterization of the Doublet Manifold
Journal of Molecular Spectroscopy, 1997Doublet bands of NbO in the near infrared region have been observed in emission with FTS techniques using an electrodeless 2450 MHz discharge as a source. Transitions involving the vibrational levels v = 0-4 of a low-lying a2Delta state of configuration sigma2delta and four additional doublet states (c2Pi, d2Deltai, e2Phi, and f2Pii) have been recorded
, Launila +5 more
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Non-covalent interactions – QTAIM and NBO analysis
Journal of Molecular Modeling, 2012MP2(full)/6-311++G(3df,3pd) calculations were carried out on complexes linked through various non-covalent Lewis acid - Lewis base interactions. These are: hydrogen bond, dihydrogen bond, hydride bond and halogen bond. The quantum theory of ´atoms in molecules´ (QTAIM) as well as the natural bond orbitals (NBO) method were applied to analyze properties
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Многослойные наноструктуры Mg/NbO
2022Работа выполнена при финансовой поддержке РФФИ (проект 15-02-05920).
Smirnov, A. N. +3 more
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Hyperfine Splittings in the Optical Spectrum of NbO+
Nature, 1969AN electronic system of the molecule NbO+ has been analysed and has been shown to be an unparalleled example of the coupling of electron and nuclear spins described as case aβ; that is, one in which the electronic momenta are tightly coupled to the internuclear axis while the nuclear spin is quantized in the laboratory frame1,2 (rather than in the ...
T. M. DUNN, K. M. RAO
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Band structure and electronic transport properties of the superconductor NbO
Physical Review B, 1992Electrical resistivity and Hall coefficients measured on a single crystal of NbO agree well with a conventional interpretation based on local-density approximation band theory and electron-phonon scattering. The superconducting transition temperature ${\mathit{T}}_{\mathit{c}}$=1.5 K is consistent with the measured magnitude of the linear resistivity ...
, Schulz +6 more
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A Three-Dimensional Coordination Polymer with an Expanded NbO Structure
Angewandte Chemie International Edition, 1999The connection of square-planar [Ni(CN)4]2- ions with Ph3Sn+ ions results in 1, a noninterpenetrated three-dimensional coordination polymer with an expanded NbO structure. The (Ph3Sn)2Ni(CN)4 framework (shown schematically without phenyl groups and solvent molecules) displays a large central cavity that is occupied by Ph3SnOH, acetonitrile, and water ...
Tianyan, Niu +2 more
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Experimental, quantum chemical and NBO/NLMO investigations of pantoprazole
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015The complete vibrational assignment and analysis of the fundamental modes of pantoprazole (PPZ) was carried out using the experimental FT-IR, FT-Raman and UV-Vis data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically for the optimized geometry of the compound from the DFT-B3LYP gradient
P, Rajesh +3 more
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Spectroscopic properties, NLO, HOMO–LUMO and NBO of maltol
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014Maltol (3-hydroxy-2-methyl-4pyrone) is widely known as metal ions chelator with many practical applications in catalysis, medicine and food chemistry. The FTIR and FT-Raman spectra of maltol have been recorded in the region 4000-400 and 4000-50 cm(-1), respectively.
V, Krishnakumar +4 more
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NBO technique as a descriptor of aromaticity
Computational and Theoretical Chemistry, 2022Osman I. Osman Abdelkarim +1 more
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