Synthesis of the RuIV amido complex [TpRu(CO)(PPh3)(NHPh)][OTf]2 (Tp = hydridotris(pyrazolyl)borate; OTf = trifluoromethanesulfonate) and deprotonation to form an octahedral and d4 imido complex: computational study of RuIV–imido bondingElectronic supplementary information (ESI) available: experimental procedures; Table 1 comparing calculated structural parameters for complex 2 versus data from the CSD; references. See http://www.rsc.org/suppdata/cc/b1/b110999e/

2002 ◽  
pp. 372-373 ◽  
Author(s):  
K. N. Jayaprakash ◽  
Aaron M. Gillepsie ◽  
T. Brent Gunnoe ◽  
David P. White
Keyword(s):  
Computational Study ◽  
Structural Parameters ◽  
Supplementary Information ◽  
Versus Data

A Computational Study of Methyl α-D-Arabinofuranoside:  Effect of Ring Conformation on Structural Parameters and Energy Profile

1999 ◽  
Vol 121 (41) ◽  
pp. 9682-9692 ◽  
Author(s):  
Matthew T. Gordon ◽  
Todd L. Lowary ◽  
Christopher M. Hadad
Keyword(s):  
Computational Study ◽  
Structural Parameters ◽  
Energy Profile ◽  
Ring Conformation

A Computational Study of the Conformational Behavior of 2,5-Dimethyl- 1,4-dithiane-2,5-diol and Analogous S and Se: DFT and NBO Study

2020 ◽  
Vol 17 (10) ◽  
pp. 749-759
Author(s):  
Elmira Danaie ◽  
Shiva Masoudi ◽  
Nasrin Masnabadi
Keyword(s):  
Thermodynamic Parameters ◽  
Computational Study ◽  
Structural Parameters ◽  
Nbo Analysis ◽  
Electron Delocalization ◽  
Stereoelectronic Effects ◽  
Conformational Properties ◽  
Molecular Reactivity ◽  
Stabilization Energies ◽  
The Stability

Conformational behaviors of 2,5-dimethyl-1,4-dithiane-2,5-diol (compound 1), 2,5- dimethyl-1,4-dithiane-2,5-dithiol (compound 2) and 2,5-dimethyl-1,4-dithiane-2,5-diselenol (compound 3) were investigated by the B3LYP/6-311+G **, the M06-2X/aug-ccpvdz levels of theory and natural bond orbital NBO analysis. The structures and the structural parameters of the mentioned molecules were optimized by the B3LYP and the M06-2X methods. We assessed the roles and contributions of the effective factors in the conformational properties of the mentioned compounds by means of the B3LYP and M06-2X levels of theory and the NBO interpretations. The stereoelectronic effects of the mentioned molecules were studied using the NBO analysis. The results showed that the stereoelectronic effects were in favor of the (ax,ax) conformers (the most stable conformations), from compound 1 to compound 3; therefore, these effects have impacts on the conformational properties of compounds 1-3, and stabilization energies associated with LP2X→ σ*S1-C2 electron delocalization, where [X= O, S, and Se], for 1-ax, ax conformer has the greatest value between all of the other conformers. Therefore, according to the calculated thermodynamic parameters, the stability of the 1-ax, ax compound was justified by the presence of LP2X→σ*S1-C2 electron delocalization. A molecular orbital explanation was conducted to investigate the correlations between the linear combinations of natural bond orbitals in the HOMOs, LUMOs and the molecular reactivity parameters. There is a direct relationship between the stereoelectronic effects, molecular reactivity and thermodynamic parameters of compounds 1 to 3 as the harder ax, ax conformations with the greater stereoelectronic effects and ΔG(eq-ax) values are more stable than their corresponding eq, eq conformers. Besides frontier molecular orbitals (FMOs), mapped molecular electrostatic potential (MEP) surfaces of conformations of compounds 1 to 3 were investigated.

scholarly journals Study on structural, mechanical, electronic, vibrational, optical and thermo-dynamical behaviour of ZB Structured BeZ (Z=S, Se and Te) using ATK-DFT

10.30544/475 ◽  
2020 ◽  
Vol 26 (3) ◽  
pp. 253-278
Author(s):  
KRISHNA KUMAR MISHRA
Keyword(s):  
Band Structure ◽  
Material Properties ◽  
Local Density ◽  
Computational Study ◽  
Structural Parameters ◽  
Dft Method ◽  
Electronic Energy ◽  
Dynamical Behaviour ◽  
Generalized Gradient ◽  
Beryllium Chalcogenides

The present research is a systematic computational study focused on structural, mechanical, electronic, vibrational, optical and thermo-dynamical properties of zinc-blende (B3) structured beryllium chalcogenides BeZ (Z=S, Se, Te) compounds using ATK-DFT method using PZ and PBEsol exchange and correlation potentials within the local density approximation (LDA) and the generalized gradient approximation (GGA) respectively and their comparison. The k-point and energy cut-off values were tested and provided convergence in self-consistent calculations. The structural parameters such as lattice constant, bulk modulus, second order elastic constants (C11, C12, C44) and material properties (B, G, Y and σ) for these crystals are computed and discussed. To explain the electronic properties, electronic energy band structure, complex band structures, phonon band structure, phonon density of state and electron density distribution are plotted. The effect of pressure on elastic constant, material properties and phase transitions are also studied, including phase transition from ZB structure to NiAs appearing at 53 GPa, 49 GPa and 33 GPa for BeS, BeSe, and BeTe respectively.

Structure and bonding of 2,2,2-trichloroethylacetate: An experimental gas phase and computational study

2016 ◽  
Vol 71 (12) ◽  
pp. 1253-1260 ◽  
Author(s):  
Sebastian Blomeyer ◽  
Christian G. Reuter ◽  
Diego M. Gil ◽  
María E. Tuttolomondo ◽  
Aída Ben Altabef ◽  
...  
Keyword(s):  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dynamic Models ◽  
Computational Study ◽  
Structural Parameters ◽  
Interacting Quantum Atoms ◽  
The One ◽  
Gas Phase Structure

AbstractThe structural and conformational properties of 2,2,2-trichloroethylacetate, H3CCO2CH2CCl3, have been determined in the gas phase using gas electron diffraction (GED). The experimental measurements were complemented by MP2 and DFT quantum-chemical calculations. Two conformers separated by a shallow rotational barrier have been identified, one of C1 (syn-gauche) and the other of Cs symmetry (syn-anti). All calculations indicate that syn-gauche is preferred in terms of enthalpy, whereas syn-anti seems to be slightly more stable regarding Gibbs free energy. In the gas-phase structure determination, dynamic models based on different potential energy surface scans were used. The one from dispersion-corrected density functional theory, predicting a preference of syn-gauche by 1.7kJmol−1, was found to describe the experimental data best. One- and two-conformer models had to be rejected due to correlations and unrealistically large amplitudes. Experimentally determined structural parameters are in good agreement with both, quantum-chemical calculations as well as GED data for related compounds. Interacting quantum atoms (IQA) analyses revealed that interplay between the carbonyl group and the hydrogen as well as chlorine atoms of the trichloroethyl group accounts for most of the stabilisation of the C1 conformer. With intramolecular symmetry-adapted perturbation theory (I-SAPT) analyses it was possible to further elucidate the nature of dominant interactions in the two conformers. Herein, preference of syn-gauche can for the most part be attributed to electrostatic and to some extent to induction and dispersion interplays. In contrast this conformer is severely destabilised through steric repulsion. These results were supported by NBO analyses.

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