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: , ,
, , ,
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,
: , ,
, ,
.., .., .., ..
: , ,
, , ,
,
Bilge M.
A DFT investigation of the interaction of B- and Aldoped
C60 fullerenes with cyclopropylpipezarine
Keywords: doped fullerenes, cyclopropylpiperazine, DFT, NBO
Poorsargol M., Delarami H.S.
A quantum chemical study of various intramolecular
hydrogen bonds in 4-amino-3-pentene-2-thial
Keywords: 4-amino-3-pentene-2-thial, intramolecular hydrogen bond,
resonance, AIM, NBO
1321
1315
1308
1301
- 8
6, 2018
1326
2018
Стр.2
Nikoofard H., Amin A.H.
DFT study of structural and electronic properties
of conducting oligo(p-fluorophenylthiophene)
Keywords: conducting polymer, oligo(p-fluorophenylthiophene),
density functional theory, doped state
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.., ., .
- :
: - ,
TiO2,
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..
2-
: ,
, ,
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.., .., ..,
.., .., .., E..,
- ..
Mo-
: , ,
,
Ben Nasr M., Kahlaoui M., Ferenc W., Cristovao B.,
Ben Nasr C.
Crystal structure, magnetic properties, and electrical
characterization of a new coordination compound:
[CuClO4(C4H6N2O)4H2O]ClO4(C4H6N2O)0.08
Keywords: X-ray diffraction, coordination compound,
impedance spectroscopy, magnetic properties, DSC
Beyramabadi S. A., Khashi M., Morsali A., Gharib A.,
Chegini H.
Experimental and computational investigations
of 4-((E)-(2-amino-5-nitrophenylimino)methyl)5-(hydroxymethyl)-2-methylpyridin-3-ol
Schiff
base derived from vitamin B6
Keywords: synthesis, Schiff base, DFT, intramolecular proton transfer,
assignment, AIM analysis
Erden I., Orman Z., Kilicarslan F.A.
Effect of different -conjugated dyes containing
4,5-diazafluorenone-9-hydrazone on the performance
of dye-sensitized solar cells
Keywords: DSSC, 4,5-diazafluorenone-9-hydrazone, Schiff base,
ruthenium complexes
1385
1376
1367
1357
1351
1348
1338
Стр.3
Beyramabadi S. A., Javan-Khoshkholgh M., Ostad N.J.,
Gharib A., Ramezanzadeh M., Sadeghi M., Bazian A.,
Morsali A.
1392
Spectroscopic (FT-IR, NMR, UV-Vis, Fluorescence)
and DFT studies (molecular structure, IR and NMR spectral
assignments, NBO and Fukui function) of Schiff bases
derived from 2-chloro-3-quinolinecarboxaldehyde
Keywords: synthesis, Schiff base, DFT, fluorescence, IR assignment,
NMR, NBO
Zhang D., Wang J.
Modification of the optical and electronic properties of TiO2
by N anion-doping for augmentation of the visible light
assisted photocatalytic performance
Keywords: titania, photocatalysis, nitrogen doping, DFT simulation
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, HERFD-XANES
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: ,
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( )
: ,
, , ,
1431
1425
1418
1412
1403
Стр.4
-
.., .., ..
LaBiI6.13H2O
NdBiI6.13H2O. –
«»
: ,
, ,
[Ln(H2O)9]3+ [BiI6]3–
.., ..
K-
: , K- ,
, ,
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.., .., ..
(III) (III)
MIIAF5·7H2O (M = Co, Ni, Cu, Zn, Cd; A = In, Ga)
: In(III), Ga(III), Cu(II), Zn(II),
, ,
,
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: , , ,
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2-
: , , , ,
2- , ,
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(III) DL-
: ,
, (III), DL-
.., .., .., ..
K2[Ru(NO)Cl5] c K8[-SiW10O36]
:
[SiW11O39{Ru(NO)}]5
: , ,
1480
1474
1465
1457
1452
1443
1438
Стр.5
Ran J.-W., Tong Y.-P.
Crystal structures, magnetic properties, and theoretical
investigations of three linear cluster complexes with
pyridine-2-amidoxime
Keywords: synthesis, trinuclear complex, crystal structure,
magnetic property, theoretical investigations
Delgado G.E., Henao J.A., Quintana J.H., Al-Maqtari H.M.,
Jamalis J., Sirat H.M.
Structural characterization of a new chalcone compound
containing a thiophene moiety:
(E)-3-(5-bromothiophen-2-yl)-1-(2,5-dichlorothiophen-3-yl)2-propen-1-one
Keywords:
synthesis, chalcones, thiophene, crystal structure,
hydrogen bond patterns
Qian J., Wang J., Chen N.-N.
Crystal structure and luminescent property
of a one-dimensional chain based on 1-(4-nitrophenyl)-1,2,4triazole
Keywords:
synthesis, coordination polymer, one-dimensional chain,
1-(4-nitrophenyl)-1,2,4-triazole, 5-nitro-1,3-benzenedicarboxylic acid,
luminescence
Fang X.-D., Yang L.-B., Dou A.-N., Zhu A.-X., Xu Q.-Q.
Structure and photocatalytic properties of a 3D zinc(II)
triazolate coordination polymer combing hydroxyl
and formate anions as the auxiliary coligands
Keywords: synthesis, coordination polymer, zinc(II), 1,2,4-triazole,
photocatalytic property
Miao S.B., Xu C.Y., Ji B.M.
Crystal structures and luminescence properties
of two one-dimensional zinc coordination polymers derived
from a bis(triazole) ligand
Keywords: 1,3-di-(1,2,4-triazole-4-yl)benzene, coordination polymer,
crystal structure, luminescence property
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.., ..
(IV)
3d-
2,2'-
: , 2,2'-,
(II) (II), ,
,
.., .., .., ..,
..
N-(-2--1-)-2-(-2-)
: ,
,
1521
1514
1508
1503
1499
1493
1486
Стр.6
Wang Q., Zhai Z.-W., Sun Z.-H., Yang M.-Y., Han L.,
Liu X.-H., Tan C.-X., Weng J.-Q.
Crystal structure of a novel 1,2,4-triazolo[4,3-a]pyridine
compound with antifungal activity
Keywords: 1,2,4-triazolo[4,3-a]pyridine, synthesis, crystal structure,
antifungal activity
Bagheri A., Masoudinia M.
Catalytic properties of gadolinium oxide in removal
of doxycycline with anticancer activity
Keywords: gadolinium oxide, doxycycline, hexamine,
DNA, removal
Najafi M.
Oxidation of FO and N2 molecules on the surfaces
of metal-adopted boron nitride nanostructures
as efficient catalysts
Keywords: catalyst, nanostructure, metal adoption, oxidation reaction,
adsorption energy
-
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Ab initio
: , ,
, ab initio , SCRF
—
1544
1536
1530
1525
© , 2018
©
. .. , 2018
©
, 2018
Стр.7