- -
1960 .
60
-
-
.., .., ..
SrFeO3 SrCoO3
– DFT
: , ,
, , ,
..
: , ,
, ,
Umar Y., Tijani J., Abdalla S.
Conformational stabilities, rotational barriers
and vibrational spectra of 2-pyrrolecarboxaldehyde
and 3-pyrrolecarboxaldehyde calculated
using density functional theory
Keywords: potential energy surface, vibrational spectra,
Solvent effect, geometric parameter and frontier molecular orbital
Augustine C.
Unravelling the competence of leucocyanidin
in free radical scavenging:
A theoretical approach
based on electronic structure calculations
Keywords: leucocyanidin, electronic structure calculations,
density functional theory, antioxidants, free radical scavengers, DFT
211
199
191
183
- 12
2, 2019
2019
Стр.2
Tong J., Jiang G., Li L., Li Y.
Molecular virtual screening studies of herbicidal
sulfonylurea analogues using molecular docking
and topomer CoMFA research
Keywords: virtual screening, sulfonylurea herbicidal, molecular
docking, topomer CoMFA, topomer search
231
.-., .., .., ..
94BiF3–6KF
84BiF3–6KF–10NdF3
: , ,
, - 19F
Said M.A.
Easy synthesis and crystal structure
of a novel ortho hydroxyl Schiff base compound,
CH2-{cyclo-C6H10)-NCH-C6H4-OH-2}2
Keywords: green synthesis, neat one-pot reaction, UV-vis, Schiff base,
crystal structure, O—H….N intramolecular hydrogen bond
Rastegarnia S., Pordel M., Allameh S.
Synthesis, characterization and DFT calculations
of new fluorescent Cu(II) complexes of heterocyclic ligands
Keywords: benzimidazole, fluorescent ligands, Cu(II) complex,
UV-Vis and fluorescence spectroscopy, DFT
Zeyrek C.T., Ünver H., Temiz-Arpaci O., Boyacioglu B.,
Elmali A.
Spectroscopic properties and theoretical studies
of 5-ethylsulphonyl-2-phenyl-benzoxazol:
Relation between frontier molecular orbitals
and optical properties
Keywords: benzoxazoles, spectroscopy, DFT calculations,
organic light-emitting element
.., .., ..,
.., .., ..
,
: , ,
, , ,
, -
-
.., .., ..
(CaBSiO4OH)
(Ca2B2SiO7)
: –,
, ,
,
279
266
252
244
237
222
Стр.3
.., .., ..,
.., ..
286
(II)
: (II), ,
, ,
.., .., ..
(II), S-
-3,3',5,5'-
: (II),
, ,
,
.., .., .., ..
:
-
: ,
,
,
.., .., ..
-
[Sc2(HOCH2CH2OH)4(tFBDC)3]·2HOCH2CH2OH
: ,
- ,
,
Qian J., Wang J., Chen N.-N., Tao J.-Q.
A new one-dimensional chain polymer
based on [Zn2(OCO)2] rhomboid clusters
Keywords: coordination polymer, ladder-like one-dimensional chain,
1-(4-nitrophenyl)-1,2,4-triazole, 5-nitro-1,3-benzenedicarboxylic acid,
luminescence
Nagashima S., Kawada S., Kobayashi H.
Crystal structure of the octahedral rhenium cluster
complex (Bu4N)4[Re6S8(OC6H4-p-NO2)6]
Keywords: rhenium, octahedral chalcogenide cluster,
p-nitrophenolate, crystal structure
.., .., ..
: ,
, ,
314
311
306
301
296
290
Стр.4
.., .., ..,
.., .., ..
321
: ,
, ,
Zhou C.-Y., Su F., Zhang B.-X., Han C.
Crystal and molecular structures of two salts
based on polyamine deribatives
Keywords: diethylenetriamine, N,N-bis(2-aminoethyl)piperazine,
X-ray diffraction, hydrogen bond, single crystal, Hirshfeld surface
Gogoi A., Saha U., Dutta D., Bhattacharyya M.K.
A supramolecular dimer of two crystallographically
independent Co(II) phthalate bipyridine complexes
in one single crystal:
Synthesis, crystal structure, and thermal studies
Keywords: crystal structure, 2,2'-bipyridine, phthalate,
hydrogen bonds, supramolecular, 2D layered network, – stacking
—
338
329
© , 2019
©
. .. , 2019
©
, 2019
Стр.5