- -
1960 .
61
-
-
.., ..
-
Zn2(BDC)2DABCO
: Zn2(BDC)2DABCO,
,
,
,
Sadi A., Ouamerali O.
Theoretical study, NBO analysis, HOMO/LUMO
and first static hyperpolarizability for the structural
prediction of new 1X-tri-R-33-phosphacyclohexadienyl
anion ligands using DFT calculations
Keywords: DFT, NBO, phosphinine, phosphacyclohexadienyl,
anion, HOMO/LUMO, hyperpolarizability
Ali N., Mansha A., Asim S., Ali H.S., Usman M.
Insight into the molecular characterization and spectral
properties of 2-methoxy-1,4-naphthoquinone:
A computational approach
Keywords: 2-methoxy-1,4-naphthoquinone, FTIR spectrum, vibrational
analysis, absorption spectrum, NBO,
thermodynamic parameters, HOMO–LUMO
Zandiyeh Z., Ghiasi R., Jamaat P.R.
Computational rationalization of the interaction
of Fe(CO)4 and substituted benzyne ligands
Keywords: benzyne complexes, electron localization function (ELF),
interacting quantum atoms (IQA), localized-orbital locator (LOL),
QTAIM analysis, substituent effect
211
196
180
175
- 12
2, 2020
2020
Стр.2
Monajjemi M., Mollaamin F.
Molecular structural properties of [n]-annulene
(n = 8, 10, 12, 14) and its boron nitride derivatives:
Analysis of NMR, NBO, ELF and PDI
Keywords: aromaticity, LOL, ELF, annulene structures,
current density induced, paratropic, diatropic
239
.., .., ..,
.., .., .., ..
2,4,6--1,3,5-
: 2-, ,
2,4,6--1,3,5- ,
- , in situ,
.., .., .., ..
-
: , ,
, -
.., .., ..
(III)
: , ,
, -
-
Jagadeesh G.V., Srinivasu G.S.
A current status of the residual stress characterization
by crystal lattice strain (diffraction) method
Keywords: peening, burnishing,
compressive residual stress characterization,
non-destructive methods, diffraction methods
.., .., ..
[As2] [Hgn] (n = 2, 3)
: –,
, ,
, ,
–
.., .., .., ..
[CuEn3]O4: , , –,
100–1263 K
: , - ,
-, ,
-–,
282
274
262
252
246
221
Стр.3
Pinto C.B., Rodrigues B.L.
Hirshfeld surface analysis and fingerprint plots
in determining the resemblance of a new copper
coordination polymer synthesized by two different methods
Keywords: hydrothermal synthesis, crystal structure, X-ray diffraction
.., .., .., ..
[Fe3(3-Q)(3-AsN(i-Bu)2)(CO)9] (Q = Se, Te)
: , , ,
, ,
.., .., ..
Na+
Na2[Pd(NH3)4]5(W7O24)2 Π16H2O
Na[Pd(NH3)4]2(HW7O24) Π7H2O
: , ,
-, ,
.., .., .., ..
[-Mo8O26]4–
Ag+
: , ,
.., .., .., ..,
.., ..
1,2-[(2,6-4-)]
: 1,2-(),
- , -
,
.., .., ..,
.., .., .., ..,
.., .., ..
Pt/Al2O3 ,
,
: , ,
, ,
-
Gan J.-C., Zhao J.-J., Hu Y.-T., Dai Y.
A new Ni(II)-containing coordination complex based
on the multiple N-donor ligand:
Crystal structure and application of its nanoparticle
as P. gingivalis biofilm inhibitor for periodontitis treatment
Keywords: metal coordination complex, Ni(II) complex,
antibiofilm activity, RT-PCR
—
© , 2020
©
. .. , 2020
©
, 2020
347
332
325
315
309
290
299
Стр.4