Natural bond orbital
FRONTIER MOLECULAR, NATURAL BOND ORBITAL, UV VIS SPECTRAL STUDY, SOLVENT INFLUENCE ON GEOMETRIC PARAMETERS, VIBRATIONAL FREQUENCIES AND SOLVATION ENERGIES OF 8 HYDROXYQUINOLINE
... the natural bond orbital, FMOs, UV-VIS, thermodynamic properties and medium influence on solvation energies, dipole moment, FT- IR and FT-Raman using polarizable continuum model (PCM) and ...
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Physio-chemical Investigation and Natural Bond Orbital Analysis of the Most Actives Ingredient of Fennel Plant
... In this study, physio-chemical properties of effective compounds of fennel plant were investigated through using computational chemistry. To do this, trans-anethole, estragole, 3'- hydroxyanethole and 4- methoxycinnamyl ...
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Natural Bond Orbital Analysis of the Bonding in Complexes of Li with Ammonia
... Natural Bond Orbital (NBO) analysis: The natural charge, spin density and isotropic Fermi contact density calculated at each atomic center are given in ...
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Density functional theory, natural bond orbital and atoms in molecule analyses on the hydrogen bonding interactions in 2-chloroaniline – Carboxylic acid complexes
... hydrogen bond length and electron density are inverse to each other ...hydrogen bond length corresponds to decrease in the electron ...reduced orbital overlap hence electron density decreases along ...
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The spectroscopic (FTIR, FT-Raman, and NMR) analysis, first- order hyperpolarizability, magnetic susceptibility and HOMO– LUMO analysis of 3-(4-Methylphenyl)-2-phenyl-5-(thiophene- 2-ylmethylidene)-2, 5-dihydro-1,2,4-triazin-6(1 H)-one
... The natural bond orbital calculations were performed using NBO ...filled orbital of one subsystem and vacant orbital of another ...
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Structural and spectroscopic characterization of 4 methylumbelliferone: a combined experimental and computational study
... using natural bond orbital that charge in electron density (ED) in the * and * antibonding orbitals and second order delocalization energies (E2) confirms the occurrence of intramolecular charge ...
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NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide
... paper, natural bond orbital (NBO) analysis, nonlinear optical and the thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide have been analyzed by employing density functional theory level ...
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Quantum Computational, Experimental Vibrational Spectroscopic and Molecular Docking Investigation of 4-Oxo-4H-Chromone-3-Carboxaldehyde
... molecular orbital theory of a molecular system, the interaction between the filled molecular orbital and unfilled (vacant) orbital can be expressed in terms of electron delocalization 31 ...donor ...
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← Return to Article Details SOLVENT INFLUENCE ON THE STABILITY AND PROPERTIES OF Si4H4 ISOMERS BY COMPUTATIONAL METHODS
... The standard Def2-TZVPP basis set [37] was utilized in the calculations. Geometry optimization was performed utilizing with the hybrid functional of Truhlar and Zhao (M06-2X) [38]. A vibrational analysis was carried out ...
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Synthesis, crystal structure, DFT studies and biological activity of (Z)-3-(3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxyprop-2-en-1-one
... A novel pyrazole-β-ketoenol compound has been syn- thesized, it has been characterized by NMR and IR techniques and its XRD single crystal structure was determined. Density functional calculations are used to evaluate ...
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Vibrational Spectroscopic Investigation, Homo-Lumo, Nlo, and NBO Analyses ofAlpha, Alpha- Dibromo – M- Chloro Toluene
... complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out and subsequently confirmed by total energy distribution (TEDs). In the calculations performed to determine the ...
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Crystal growth, experimental, and theoretical investigation of organic nlo material n, n dimethyl-4 nitro aniline
... The natural bond orbital (NBO) analysis gives a detailed explanation of the structure of a conformer by a set of localized bond, antibonds and Rydberg extra valence ...the bond ...
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Sulfate Sulfuric Acid (SUSA)/NaNO2: Efficient Procedure for N-Nitrosation of Secondary Amines and DFT Studies of the Products
... using natural bond orbital (NBO) analysis at the same level in order to understand various second-order interactions between the filled orbitals of one subsystem and vacant orbitals of another ...
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Flexural bond strength of natural hydraulic lime mortar and clay brick
... greatest bond strength; a trend which is not maintained in the ...the bond capacity ...mortars, bond strength increases linearly with the initial flow, with the highest flow exhibiting the greatest ...
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Conformational preferences of α fluoroketones may influence their reactivity
... The relative reactivity of various halogenated ketones in boro- hydride reduction have been studied, which established that the fluorinated derivatives display slightly lower reactivity than the chlorinated and ...
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Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins : application to oxirane
... In all calculations a cut-off Coulomb approach 65 has been employed to avoid the influence of periodic images from neigh- bouring simulation cells. A minimal set of 1 NGWF for H atom and 4 NGWFs for C and O atoms is used. ...
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Unexpected magnetic properties of gas-stabilized platinum nanostructures in the tunneling regime
... Figure 4. DFT-GGA simulations. a. Molecular energy of a Pt-O wire (color scale in eV). The ground state is obtained for a Pt-Pt distance d of 260 pm (compared to 243 pm without oxygen). The oxygen atom is at h = 150 pm ...
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One Electron Addition to Pentavalent Phosphorus with the Phosphorus Chlorine Bond as Acceptor Introducing a Fundamental Distinction in Substitution Mechanism between SN2(P) and SN2(C)
... It is suggested that the stereo-inversion occurs in a synchronous reorientation of the P-O bond. This conversion is favored by relieve of steric strain in the crystal by relocation of the P-O bond to the ...
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On the six components of optical angular momentum
... and orbital parts in a natural way, although neither of these component parts is itself a true angular momentum [15, ...or orbital angular ...
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Orbital pseudotumor: association of orbital vein deformities and myositis
... Although we were unabl e to directly correlate th e si te and typ e of venographic changes occ lusion or attenuation of the superior ophthalmic veins with the CT appearances, it is conce[r] ...
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