Evaluating Density Functionals by Examining Molecular Structures, Chemical Bonding, and Relative Energies of Mononuclear Ru–Cl–H–PR3 Isomers

2018 ◽  
Vol 123 (1) ◽  
pp. 343-358 ◽  
Author(s):  
Savio J. Poovathingal ◽  
Timothy K. Minton ◽  
Robert K. Szilagyi
Keyword(s):  
Chemical Bonding ◽  
Molecular Structures ◽  
Density Functionals

scholarly journals Uranium(iv) cyclobutadienyl sandwich compounds: synthesis, structure and chemical bonding

2020 ◽  
Vol 56 (6) ◽  
pp. 944-947 ◽  
Author(s):  
Nikolaos Tsoureas ◽  
Akseli Mansikkamäki ◽  
Richard A. Layfield
Keyword(s):  
Chemical Bonding ◽  
Molecular Structures ◽  
Sandwich Complexes ◽  
Sandwich Complex ◽  
Sandwich Compounds ◽  
Bonding Properties ◽  
Half Sandwich

The synthesis, molecular structures and bonding properties of two uranium(iv) cyclobutadienyl half-sandwich complexes and a doubly activated cyclobutadienyl sandwich complex are described.

Carbon-13 studies of sulphur-terminated carbon chains: chemical bonding, molecular structures, and formation pathways

2021 ◽  
Author(s):  
Michael C. McCarthy ◽  
Kin Long Kelvin Lee ◽  
Jessica P. Porterfield ◽  
P. Bryan Changala ◽  
André K. Eckhardt
Keyword(s):  
Chemical Bonding ◽  
Molecular Structures ◽  
Carbon Chains

Tests of second-generation and third-generation density functionals for electron affinities of the alkylthio radicals

2014 ◽  
Vol 13 (04) ◽  
pp. 1450030 ◽  
Author(s):  
Aifang Gao ◽  
Aiguo Li
Keyword(s):  
Dft Method ◽  
Absolute Error ◽  
Molecular Structures ◽  
Basis Set ◽  
Density Functionals ◽  
Electron Affinities ◽  
Generalized Gradient ◽  
Experimental Values ◽  
P Type ◽  
Good Agreement

The molecular structures and electron affinities of the R – S / R – S -( R = CH 3, C 2 H 5, n- C 3 H 7, n- C 4 H 9, n- C 5 H 11, i- C 3 H 7, i- C 4 H 9, t- C 4 H 9) species have been studied using 17 pure and hybrid density functionals (five generalized gradient approximation (GGA) methods, six hybrid GGAs, one meta GGA method and five hybrid meta GGAs). The basis set used in this work is of double-ζ plus polarization quality with additional diffuse s- and p-type functions, denoted by DZP++. The geometries are fully optimized with each DFT method and discussed. Harmonic vibrational frequencies are found to be within 3.5% of available experimental values for most functionals. Three different types of the neutral-anion energy separations have been presented. The theoretical electron affinities of alkylthio radicals are in good agreement with the experiment data. The M06 method is very good for the adiabatic electron affinity calculations, and the average absolute error is 0.0439 eV. The HCTH method performs better for EA prediction. The M06-HF, mPWPW91, VSXC and B98 are also reasonable. The most reliable adiabatic electron affinities are predicted to be 1.864 eV ( CH 3 S ), 1.946 eV ( C 2 H 5 S ), 1.959 eV (n- C 3 H 7 S ), 1.970 eV (n- C 4 H 9 S ), 1.982 eV (n- C 5 H 11 S ), 2.053 eV (i- C 3 H 7 S ), 1.991 eV (i- C 4 H 9 S ) and 2.100 eV (t- C 4 H 9 S ) at the M06/DZP++ level of theory, respectively.

scholarly journals Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study

2020 ◽  
Vol 139 (12) ◽  
Author(s):  
Iogann Tolbatov ◽  
Cecilia Coletti ◽  
Alessandro Marrone ◽  
Nazzareno Re
Keyword(s):  
Theoretical Study ◽  
Structural Parameters ◽  
Platinum Complexes ◽  
Molecular Structures ◽  
Geometrical Parameters ◽  
Density Functionals ◽  
Arsenic Compounds ◽  
Energy Barriers ◽  
Barrier Heights ◽  
Benchmark Study

AbstractSeven different density functionals, including GGAs, meta-GGAs, hybrids and range-separated hybrids, and considering Grimme’s empirical dispersion correction (M06-L, M06-2X, PBE0, B3LYP, B3LYP-D3, CAM-B3LYP, ωB97X) have been tested for their performance in the prediction of molecular structures, energies and energy barriers for a class of newly developed antitumor platinum complexes involving main group heavy elements such as arsenic. The calculated structural parameters, energies and energy barriers have been compared to the available experimental data. The results show that range-separated hybrid functionals CAM-B3LYP and ωB97X give good results in predicting both geometrical parameters and isomerization energies and barrier heights and are promising new tools for the theoretical study of novel platinum(II) arsenic compounds.

scholarly journals Isotopic studies of trans- and cis-HOCO using rotational spectroscopy: Formation, chemical bonding, and molecular structures

2016 ◽  
Vol 144 (12) ◽  
pp. 124304 ◽  
Author(s):  
Michael C. McCarthy ◽  
Oscar Martinez ◽  
Brett A. McGuire ◽  
Kyle N. Crabtree ◽  
Marie-Aline Martin-Drumel ◽  
...  
Keyword(s):  
Chemical Bonding ◽  
Molecular Structures ◽  
Rotational Spectroscopy ◽  
Isotopic Studies

Plutonium and transplutonium element trioxides: molecular structures, chemical bonding, and isomers

2015 ◽  
Vol 17 (38) ◽  
pp. 24831-24836 ◽  
Author(s):  
Andréi Zaitsevskii
Keyword(s):  
Chemical Bonding ◽  
Molecular Structures ◽  
Transplutonium Element ◽  
The Stability

The stability of the An·3O (An = Pu through Cf) lowest-energy isomers should decrease in the series Pu(vi)O3 > Am(v)O3 ≈ Bk(v)O3 > Cm(iii)O(O2) > Cf(iii)O(O2).

Spectral (FT-IR, NMR) Analyses, Molecular Structures, and Chemical Bonding of Two Hexahydroacridine-1,8(2H,5H)-dione Derivatives: A Comparative Quantum Chemical Study

2016 ◽  
Vol 37 (5) ◽  
pp. 426-441
Author(s):  
Dharmesh Vikram Shukla ◽  
Abhishek Kumar ◽  
Ambrish Kumar Srivastava ◽  
Neeraj Misra ◽  
Goutam Brahmachari
Keyword(s):  
Chemical Bonding ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Molecular Structures ◽  
Ft Ir

The decisive role of 4f-covalency in the structural direction and oxidation state of XPrO compounds (X: group 13 to 17 elements)

2020 ◽  
Vol 22 (47) ◽  
pp. 27746-27756 ◽  
Author(s):  
Wen-Jing Zhang ◽  
Guan-Jun Wang ◽  
Ping Zhang ◽  
Wenli Zou ◽  
Shu-Xian Hu
Keyword(s):  
Oxidation State ◽  
Chemical Bonding ◽  
Theoretical Study ◽  
Decisive Role ◽  
Molecular Structures ◽  
Group 13 ◽  
Structural Direction

Through a theoretical study, the molecular structures of XPrO are found to be correlated with the Pr oxidation state; compounds with higher oxidation state have more important 4f involvement in the chemical bonding and thus the structure becomes more linear.

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