Ground- and excited-state diatomic bond lengths, vibrational levels, and potential-energy curves from conventional and localized Hartree–Fock-based density-functional theory

2005 ◽  
Vol 122 (3) ◽  
pp. 034101 ◽  
Author(s):  
Andrew M. Teale ◽  
David J. Tozer
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Potential Energy ◽  
Density Functional ◽  
Potential Energy Curves ◽  
Functional Theory ◽  
Bond Lengths ◽  
Hartree Fock ◽  
Vibrational Levels

Density functional theory (DFT) and Hartree–Fock (HF) calculations of potential p–vinylbenzyl chloride-based macroinitiator for atom transfer radical polymerization

2016 ◽  
Vol 94 (3) ◽  
pp. 290-304 ◽  
Author(s):  
Feride Akman
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Potential Energy ◽  
Density Functional ◽  
Energy Surface ◽  
Functional Theory ◽  
Hartree Fock ◽  
Experimental Values ◽  
Good Agreement ◽  
Hf Calculations

The spectroscopic properties of poly (styrene–co–p–vinylbenzyl chloride) (poly (St-co-VBC)) were investigated by Fourier transform infrared spectroscopy and 1H nuclear magnetic resonance spectroscopic techniques. The molecular geometry and vibrational frequencies of macroinitiator, poly (St-co-VBC), were calculated by using density functional theory (DFT) and Hartree–Fock (HF) methods with 6–31 G+ (d, p) as a basis set. Calculated theoretical values are shown to be in good agreement with that of experimental values. An excellent harmony between the two data sets was verified. Besides, the experimental data of macroinitiator were compared with experimental data of its corresponding monomers such as St and VBC. The dimer and trimer forms of macroinitiator are used as significant contributions for getting an accurate interpretation of the experimental frequencies of poly (St-co-VBC). The results revealed that the change from St and VBC to poly (St-co-VBC) should be characterized by the disappearance of the CH2=CH bonds of the vinyl group and the appearance of the aliphatic C–H and CH2 bonds. The geometrical parameters, Mulliken atomic charges and frontier molecular orbitals energies were also calculated using the same theoretical methods. The chemical shifts were calculated by using the gauge–including atomic orbital method and all the theoretically predicted values were shown to be in good agreement with experimental values. Molecular orbital properties, molecular electrostatic potential, and the potential energy surface for the atom transfer radical polymerization (ATRP) of the macroinitiator were studied with DFT and HF calculations. The potential energy surface of the ATRP initiator is decided by their electronic effect and steric hindrance effect simultaneously.

Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory

2008 ◽  
Vol 10 (19) ◽  
pp. 2715 ◽  
Author(s):  
Prakash Chandra Jha ◽  
Zilvinas Rinkevicius ◽  
Hans Ågren ◽  
Prasenjit Seal ◽  
Swapan Chakrabarti
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Density Functional ◽  
Potential Energy Curves ◽  
Functional Theory ◽  
Benzene Dimer

scholarly journals Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

2020 ◽  
Vol 3 (1) ◽  
pp. 20
Author(s):  
Valentina Ferraro ◽  
Marco Bortoluzzi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
General Formula ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Fukui Functions ◽  
Bond Lengths ◽  
Linear Complexes ◽  
Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

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