DENSITY FUNCTIONAL STUDY ON THE EFFECT OF ELECTRON WITHDRAWING SUBSTITUENT ON THE STABILITY OF RNHBH2

We investigated the stability of aminoborane with electron withdrawing groups such as – CF 3 and – CN using density functional theory calculations. For the electron withdrawing groups of – CF 3 and – CN , we observed similar tendency of B – N bond strength: electron withdrawal from the N atom reduces the strength of B – N bonds. And we find that the electron density localized on B and N is also reduced through the charge analysis. These electron withdrawing substituents make cyclic dimers and trimers stabilized less than electron donating ones.

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Targeting complex plutonium oxides by combining crystal chemical reasoning with density-functional theory calculations: the quaternary plutonium oxide Cs2PuSi6O15

Chemical Communications ◽

10.1039/d0cc02674c ◽

2020 ◽

Vol 56 (66) ◽

pp. 9501-9504

Author(s):

Kristen A. Pace ◽

Vladislav V. Klepov ◽

Matthew S. Christian ◽

Gregory Morrison ◽

Travis K. Deason ◽

...

Keyword(s):

Density Functional Theory ◽

Crystal Growth ◽

Dft Calculations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Crystal Chemical ◽

The Novel ◽

Functional Theory ◽

The Stability ◽

Chemical Reasoning

The stability of the novel Pu(iv) silicate, Cs2PuSi6O15, was predicted from a combination of crystal chemical reasoning and DFT calculations and confirmed by its synthesis via flux crystal growth.

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Density functional study of the phase stability and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under pressure

Physical Chemistry Chemical Physics ◽

10.1039/c8cp02497a ◽

2018 ◽

Vol 20 (24) ◽

pp. 16518-16527 ◽

Cited By ~ 13

Author(s):

Takafumi Ogawa ◽

Noriko Otani ◽

Taishi Yokoi ◽

Craig A. J. Fisher ◽

Akihide Kuwabara ◽

...

Keyword(s):

Density Functional Theory ◽

Hydrostatic Pressure ◽

Raman Spectra ◽

Phase Stability ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Study ◽

Functional Theory ◽

Density Functional Study

The phase stability and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under hydrostatic pressure are investigated using density functional theory calculations.

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Density Functional Theory Calculations of the Stability and Statistical Disorder in Crystals of the Kappa Phase of Me3 + xW10 – xC3 + y (Me = Fe, Co, Ni)

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024420070080 ◽

2020 ◽

Vol 94 (7) ◽

pp. 1369-1374

Author(s):

I. I. Chuev ◽

D. Yu. Kovalev ◽

S. V. Konovalikhin ◽

S. A. Guda

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

The Stability

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DFT STUDIES ON THE STABILITY OF THE TRANS AND CIS ISOMERS IN THE SQUARE PLANAR PALLADIUM(II) COMPLEXES Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = CMe3, CO2Me, P(O)(OMe)2, AND SO2H; R = H, Me)

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633608003927 ◽

2008 ◽

Vol 07 (04) ◽

pp. 505-515

Author(s):

LIQIN XUE ◽

GUOCHEN JIA ◽

ZHENYANG LIN

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Relative Stability ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Dft Studies ◽

Functional Theory ◽

Square Planar ◽

The Stability ◽

Cis Isomer

The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd ( I )( PPh 3)(η3- XCHC ( Ph ) CHR ) ( X = H , Me , CMe 3, CO 2 Me , P ( O )( OMe )2, and SO 2 H ; R = H , Me ) was investigated with the aid of the B3LYP density functional theory calculations. We examined how the substituents X, with different electronic properties, of the η3-allyl ligands affect the relative stability of the trans and cis isomers. Through the investigation, we were able to explain the trans/cis relative stability derived from the experimentally measured trans/cis isomer ratios in the palladium(II) complexes.

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Density Functional Theory Calculations of Properties of the Grain Boundaries in Aluminum

MRS Proceedings ◽

10.1557/opl.2011.531 ◽

2011 ◽

Vol 1297 ◽

Cited By ~ 2

Author(s):

Marek Muzyk ◽

Krzysztof J. Kurzydlowski

Keyword(s):

Density Functional Theory ◽

Grain Boundaries ◽

Density Functional ◽

Quantitative Description ◽

Aluminum Matrix ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Nano Crystalline ◽

The Density Functional Theory ◽

The Stability

ABSTRACTThe Density Functional Theory has been used to analyze an inter-granular segregation of Cu and Mg. The stability of Cu and Mg atoms in the aluminum matrix, intermetallic phases and symmetric twist grain boundaries has been compared. The quantitative description of solubility of Cu and Mg atoms in the nano-crystalline aluminum has been proposed. The calculations have been carried out to investigate the properties of symmetric twist boundaries in aluminum with and without Cu/Mg atoms. The phenomena of are discussed and its effect on the stability of precipitates containing these elements.

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Advanced study of hydrogen storage by substitutional doping of Mn and Ti in Mg2Ni phase

International Journal for Simulation and Multidisciplinary Design Optimization ◽

10.1051/smdo/2014004 ◽

2014 ◽

Vol 5 ◽

pp. A24 ◽

Cited By ~ 1

Author(s):

Omar Elkedim ◽

Liwu Huang ◽

David Bassir

Keyword(s):

Density Functional Theory ◽

Hydrogen Storage ◽

First Principles ◽

Density Functional ◽

Lattice Site ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Substitutional Doping ◽

The Stability ◽

Ti Substitution

The substitutional doping of Mn and Ti in Mg2Ni phase has been investigated by first principles density functional theory calculations. The calculation of enthalpy of formation shows that among the four different lattice sites of Mg(6f), Mg(6i), Ni(3b) and Ni(3d) in Mg2Ni unit cell, the most preferable site of substitution of Mn in Mg2Ni lattice has been confirmed to be Mg(6i) lattice site. The most preferable site of Ti substitution in Mg2Ni lattice is Mg(6i) position and the stability of Ti-doped Mg2Ni decreases with the increase of substitution quantity of Ti for Mg.

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Density functional theory study of transition metals doped B80 fullerene

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633614500503 ◽

2014 ◽

Vol 13 (06) ◽

pp. 1450050 ◽

Cited By ~ 13

Author(s):

Jianguang Wang ◽

Li Ma ◽

Yanhua Liang ◽

Meiling Gao ◽

Guanghou Wang

Keyword(s):

Density Functional Theory ◽

Outer Surface ◽

Density Functional ◽

Formation Energy ◽

Magnetic Moments ◽

Density Functional Theory Calculations ◽

Density Functional Theory Study ◽

Functional Theory ◽

Energy Gaps ◽

The Stability

Density functional theory calculations have been carried out to investigate 3d, Pd and Pt transition metal (TM) atoms exohedrally and endohedrally doped B 80 fullerene. We find that the most preferred doping site of the TM atom gradually moves from the outer surface ( TM = Sc ), to the inner surface ( TM = Ti and V ) and the center ( TM = Cr , Mn , Fe and Zn ), then to the outer surface ( TM = Co , Ni , Cu , Pd , and Pt ) again with the TM atom varying from Sc to Pt . From the formation energy calculations, we find that doping TM atom can further improve the stability of B 80 fullerene. The magnetic moments of doped V , Cr , Mn , Fe , Co and Ni atoms are reduced from their free-atom values and other TM atoms are completely quenched. Charge transfer and hybridization between 4s and 3d states of TM and 2s and 2p states of B were observed. The energy gaps of TM @ B 80 are usually smaller than that of the pure B 80. Endohedrally doped B 80 fullerene with two Mn and two Fe atoms were also considered, respectively. It is found that the antiferromagnetic (AFM) state is more energetically favorable than the ferromagnetic (FM) state for Mn 2- and Fe 2@ B 80. The Mn and Fe atoms carry the residual magnetic moments of ~ 3 μB and 2 μB in the AFM states.

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Structure and stability of two dimensional phosphorene with O or NH functionalization

RSC Advances ◽

10.1039/c4ra02850c ◽

2014 ◽

Vol 4 (89) ◽

pp. 48017-48021 ◽

Cited By ~ 55

Author(s):

Jun Dai ◽

Xiao Cheng Zeng

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Two Dimensional ◽

Functional Theory ◽

Structure And Stability ◽

Single Side ◽

The Stability

We investigate the stability and electronic properties of oxy- (O) or imine- (NH) functionalized monolayer phosphorene with either single-side or double-side functionalization based on density-functional theory calculations.

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Density-functional study of pressure-induced phase transitions and electronic properties of Zn2V2O7

RSC Advances ◽

10.1039/d1ra01413g ◽

2021 ◽

Vol 11 (18) ◽

pp. 10401-10415

Author(s):

Daniel Díaz-Anichtchenko ◽

Lourdes Gracia ◽

Daniel Errandonea

Keyword(s):

Density Functional Theory ◽

Phase Transitions ◽

Electronic Properties ◽

Density Functional ◽

Structural Changes ◽

Density Functional Theory Calculations ◽

Functional Study ◽

Functional Theory ◽

Density Functional Study

Phase transitions induced by pressure in zinc pyrovanadate have been understood using density-functional theory calculations. Consequences of structural changes on electronic properties are discussed.

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