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Be-IV-P2 (IV = C, Si, Ge, Sn)
: ,
, ,
Aichi M., Hafied M.,
Dibi A.
Theoretical study
of the pentavalent halosiliconates:
Structure and charge delocalization
Keywords: DFT, pentavalent halosiliconates,
Si–F bond, NBO, charge delocalization
Ghiasi R., Valizadeh A.
Hydrogen adsorption and storage on palladium –
functionalized graphyne and its boron
nitride analogue
Keywords: graphyne, hydrogen storage, adsorption,
electrophilicity-based charge transfer (ECT),
recovery time, field emission properties
Huang P.-Y., Yang Z.-S., Wu Q.-M., Yang D.-Z.,
Chen J.-J., Chai H.-F., Zhao C.-S.
Synthesis, crystal structure and DFT study
of methyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2dioxaborolan-2-yl)benzoate
and
(2-methyl-4-(4,4,5,5-tetramethyl-1,3,2dioxaborolan-2-yl)phenyl)-(pyrrolidin1-yl)methanone
compounds
Keywords: 4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl,
synthesis, X-ray diffraction, DFT
2021
913
903
892
885
- 12
6, 2021
Стр.2
921
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{Mo3S4} {Mo3S7}
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XANES, ,
,
Eme A., Sagdinc S.G., Kara Y.S.
Experimental and theoretical study
of the substituent type and position effects
on 3-(substituted phenyl)-cis-4,5-dihydroisoxazole4,5-diyl)bis(methylene)diacetate
derivatives
Keyword: diacetate derivatives, isoxazole,
theoretical calculation, UV-Vis spectra,
FTIR spectra
Xie K.-F., Li L.-L., Li W.-D., Xu X., Dong W.-K.
Novel tetranuclear nickel(II) salamo-based complex
adopting two open cubic structures:
Synthesis, chracterization, DFT calculation,
hirshfeld analysis and fluorescence properties
Keywords: salamo-based ligand, Ni(II) complex,
hirshfeld surface analysis, DFT computation,
fluorescence property
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Sc(III)
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966
958
945
934
Стр.3
Hodorowicz M., Szklarzewicz J., Jurowska A.,
Mikuriya M., Mitsuhashi R., Yoshioka D.
974
Anion-cation versus weak intermolecular
interactions in structures of Et4N+, Pr4N+
and Bu4N+ cation salts with [W(CN)6(bpy)]2– anion
Keywords: tungsten, cyano ligands, 2,2-bipyridine,
tetraalkylammonium cations, structure
Zhang C.L., Qian J.L., Zhou T., Li Y.Q.
Construction of a cobalt coordination polymer
based on linear ligand with flexible branched chains
Keywords: coordination polymer, linear ligand,
UV-Visible spectra
Yang Z.-S., Huang P.-Y., Chen J.-J., Chen Y.-M.,
Gao T., Chai H.-F., Zhao C.-S.
Synthesis, crystal structure and DFT study
of 1-(2-bromobenzyl)-4-(4,4,5,5-tetramethyl-1,3,2dioxaborolan-2-yl)-1H-pyrazole
Keywords:
pyrazole, synthesis, X-ray diffraction, DFT
Thakurta S., Maiti, Butcher R.J., Wang J.,
Leszczynski J.
Combined experimental and computational
approach to the structure of a new nickel(II)
complex with tridentate Schiff base ligand
Keywords: crystal structure, density functional theory,
nickel(II), Schiff base, isomers
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1035
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1016
1007
997
987
Стр.4
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Стр.5