NBO analysis
Vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N phenylethanolamine by density functional method
... The pronounced decrease of the lone pair orbital occupancy and the molecular stabilization energy show the hyperconjucative interaction from the NBO analysis. The NHO represents, the bending angles of ...
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Vibrational spectroscopic study and nbo analysis on tranexamic acid using dft method
... orbital analysis gives the most accurate possible natural Lewis structure picture of Ø because all orbital are mathematically chosen to include the highest possible percentage of the electron ...the NBO ...
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QTAIM and NBO Analysis of a New Oxidative Salt Of1,1/-(Ethane-1, 2-Diyl) Dipyridiniumbisiodate
... In the theoretical charge density studies we have calculated the local potential energy density U(r BCP ) and kinetic energy density G(r BCP ) at BCPs essentially to represent a quantity proportional to the non-covalence ...
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The Ab initio Study and NBO Analysis of the Solvent Dielectric Constant Effects on the Structural Stability of the fMet tRNA
... Formyl-methionine is always the first amino acid of polypeptide chain in prokaryote systems, although frequently it is removed after translation .In this case we studied about amino acid linkage to the proper tRNA which ...
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DFT study and NBO analysis of solvation/substituent effects of 3-phenylbenzo[d]thiazole-2(3H)-imine derivatives
... (FMO) analysis revealed that compound 6 has very small HOMO-LUMO energy gaps in the considered phases, and is thus kinetically less ...Finally, NBO analysis is carried out to demonstrate the charge ...
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DFT investigation on the tautomerization reaction and NBO analysis of the Acamprosate drug
... The knowledge of the structural parameters of drugs is an essential prerequisite for better understanding of their biological activities. So far, no crystal structure has been reported for the Acamprosate and no ...
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Structural Studies, NBO Analysis and Reactivity Descriptors of π-Extended Tetrathiafulvalene (exTTF) Connected to Thiophene Derivative
... compounds. NBO analysis has been computed to determine the stability of the molecules arising from hyper- conjugative interactions and the results exhibits intramolecular conjugative interactions as ...
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Quantum Chemical and Spectroscopic (Ft-Ir, Ft-Raman) Study, first order Hyperpolarizability, Nbo, Analysis Homo and Lumo Analysis of Selegiline by Abinitio Hf and Dft Method
... pair) NBO orbital and formally unoccupied (antibond or Rydgberg) non-Lewis NBO orbital correspond to a stabilization donor-acceptor ...intramolecular NBO interaction. It is the intramolecular ...
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Adsorption of Si6O12 on CNTs in view point of NMR shielding tensors and NBO analysis: A novel material for drug delivery
... the NBO analysis, the interaction arising from electron delocalization are analyzed by selecting a number of natural bonding and anti- bonding orbitals that distort from the idealized Lewis structure, ...
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A Theoretical Study of NBO Analysis and Solvation Effects on Tautomerism Stability of 4,8-dioxygenated 1,5-naphthyridine
... values NBO charges using the Natural Population Analysis (NPA) of optimized structures of 4,8-dioxygenated 1,5-naphthyridine derivatives are listed in Table ...
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Theoretical Study Intramolecular Hydrogen Bond In Acetylacetone 3-Substituted Derivatives: NMR, NBO Analysis And Thermo-Chemical Investigation
... Analysis of the geometrical parameters and according to values listed in Table 3 indicates that the main effect of 3-substitution is a lengthening of r (O 7 -H 18 ) in MAA shortening of r (O 7 -H 17 ) in NAA, that ...
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Molecular structure, vibrational spectra, NBO, Fukui function, HOMO-LUMO analysis and molecular docking study of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione
... In the present study, the title compound, namely 6-[(2-methylphenyl)sulfanyl]-5-propylpy- rimidine-2,4(1H,3H)-dione, is theoretically opti- mized using the B3LYP method with the 6- 311++G(d,p) basic set and the optimized ...
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NBO and Frontier Orbital Analysis of 1-chloro-2,2,2-trichloroethyl Difluromethyl Ether
... using NBO analysis. NBO result reflects the charge transfer within the molecule and it is clear that that the lone pair interactions were prominent in the title ...Population analysis has been ...
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NBO, chemical reactivity, thermodynamic properties and hyperpolarizability analysis of aristolochic acid II
... NBO analysis is one of the efficient methods for studying hybridization, conjugative interactions, covalence effects and charge transfer in polyatomic wave functions ...theory analysis, we have ...
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NMR and NBO investigation of Dopamine properties in point view of Brain activities
... NBO analysis is based on a method for optimally transforming a given wave function into localized form, corresponding to the one-center (“lone pairs”) and two-center (“bonds”) elements of the chemist’s ...
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Sulfate Sulfuric Acid (SUSA)/NaNO2: Efficient Procedure for N-Nitrosation of Secondary Amines and DFT Studies of the Products
... (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 subsystem, which is a measure of the ...
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NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide
... occupation number (1.85623) and the other LP(1)O27 occupy a lower energy orbital (-0.70715 a.u.) with p-character (41.40%) and high occupation number (1.98474). Another natural hybrid orbital LP(2) O29, which occupy a ...
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Solvent effect investigation on the Conformational behaviors of 1-fluoro-N, N-dimethylmethanamine and analogs containing P, As atoms
... the NBO analysis on the interaction between the donor-acceptor orbitals revealed that the values for the anomeric effect of the compounds (1-2) increased in H 2 0 and n-Hexane, respectively, but those for ...
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Theoretical and experimental investigation of anticancer activities of an acyclic and symmetrical compartmental Schiff base ligand and its Co(ii), Cu(ii) and Zn(ii) complexes
... The NBO analysis of the compounds revealed that among the hydrogen, carbon, nitrogen and oxygen atoms of the coordinated ligand, the carbon atoms act as electron donor and decrease the charge of the metal ...
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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
... Result: A novel β-ketoenol-pyrazole has been synthesized, well characterized and its structure was confirmed by single crystal X-ray diffraction. The electron densities and the HOMO–LUMO gap have been calculated using ...
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