Natural Bond Orbital Analysis of the Electronic Structure of [LnM(CH3)] and [LnM(CF3)] Complexes

2012 ◽  
Vol 31 (4) ◽  
pp. 1467-1476 ◽  
Author(s):  
Andrés G. Algarra ◽  
Vladimir V. Grushin ◽  
Stuart A. Macgregor
Keyword(s):  
Electronic Structure ◽  
Natural Bond Orbital ◽  
Natural Bond Orbital Analysis ◽  
Orbital Analysis

scholarly journals Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopamidol

2021 ◽  
Vol 68 (2) ◽  
pp. 320-331
Author(s):  
Fatma Genç ◽  
Sedat Giray Kandemirli ◽  
Fatma Kandemirli
Keyword(s):  
Electronic Structure ◽  
Dipole Moment ◽  
Contrast Agent ◽  
Contrast Agents ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Solvent Polarity ◽  
Natural Bond Orbital Analysis ◽  
Basis Set ◽  
Orbital Analysis

Nonionic low-osmolar contrast agents are thought about safe for intravenous or intra-arterial administration. Iopamidol is one of the contrast agents used for diagnostic clinical computed tomography (CT) protocols last four decades years. The molecular structure of Iopamidol was calculated by the B3LYP density functional model with the LANL2DZ basis set by the Gaussian program. The natural bond orbital analysis in terms of the hybridization of atoms and the electronic structure of the title molecule have been analyzed by using the data obtained from the quantum chemical results. First-order hyperpolarizability (βtot), the dipole moment (μ) and polarizability (α) and anisotropic polarizability (Δα) of the molecule have been reported. HOMO and LUMO energies and parameters related to energies, and dipole moment, polarizability and hyperpolarizability show minor dependences on the solvent polarity. The hardness of Iopamidol decreases with increasing solvent polarity. The stability of the Iopamidol contrast agent with the hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. In addition, thermodynamic properties were obtained in the range of 200–1000 K.

scholarly journals Energy, orbital and structural stacking landscape of a purine homodimer system

2020 ◽  
Vol 139 (10) ◽  
Author(s):  
Tomasz Sierański
Keyword(s):  
Potential Energy ◽  
Intermolecular Interactions ◽  
Potential Energy Surfaces ◽  
Natural Bond Orbital ◽  
Natural Bond Orbital Analysis ◽  
Energy Sources ◽  
Energy Decomposition ◽  
Energy Surfaces ◽  
Orbital Analysis ◽  
Insight Into

Abstract The multidimensional study, combining the extensive calculations of potential energy surfaces for the parallel-displaced configurations and methods such as energy decomposition and natural bond orbital analysis, has been carried out. The resulted data give an energy, orbital and structural landscapes of this biologically essential system. The balance of the two energy sources, electrostatic and dispersion, is clearly visible. The obtained results, taken as a whole, provide an insight into the hierarchy of intermolecular interactions in the purine system, together with their sources.

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