Äîêóìåíò âçÿò èç êýøà ïîèñêîâîé ìàøèíû. Àäðåñ îðèãèíàëüíîãî äîêóìåíòà : http://chem.msu.ru/rus/events/RI/Sbornik2015.pdf Äàòà èçìåíåíèÿ: Fri Nov 6 01:58:46 2015 Äàòà èíäåêñèðîâàíèÿ: Sun Apr 10 14:09:45 2016 Êîäèðîâêà: Ïîèñêîâûå ñëîâà: m 19

X

" "

ChemInt2015


12-15 2015
1


.. « » « » .. , " "

X
" "
.. () .. (. ) .. (. ) .. .. .. .. .. .. .. .. .. .. () ... .. ( ) . .. ( ) ... .. ... .. .. .. ... .. ..
2


12.10.2015
15-00 15-10 15-45 . ( ) ( ) TI ZR - : - ( ) GEO ( . .., ) : DFT ( ) ( ) 1,1- ( ) Fe, Cu, Ni, Zn H2O ( ) - Bacillus ( ) - Zn, Cd

16-20

16-45

17-10 17-25 17-40

17-55

18-10

13.10.2015
10-30 ( ) : 18--6 -
3


10-55

11-30

11-45

12-20 12-35 13-00

13-15 13-30

( ) - ( ) - - CdS ( ) ( ) IV ( ) : (- ) ( ) Thermochromatium tepidum ( ) 2 ( ) ( ) ( ) : ( . .. )
4

14-00 15-00

15-15

15-40

15-55


16-10

16-25 16-40

17-05

( . .. ) - ( ) OZ03 (II) ( ) -- -- ( )

14.10.2015
10-30 ( ) () LH2 RBL. ACIDOPHILUS ( - . .. , . .. ) - 1 ( . .. ) CO TiO2 ( - ) - ( , , ) :

11-10

11-25

12-05

12-20

12-35

13-15

5


: 18--6 ..1, ..
1 2

. .. , , babajlov@niic.nsc.ru 2 , , egorov@tpu.ru (). { , () } ( ) 10­3 102 ­1 [1]. . , , 18-6 (S) [Ln( S)()2]+[Ln()4]­ (= 488 , Ln= Pr, Nd, Eu) . , S - . . ( 1 ). ( ) (, ) . 14-03-00386- . [1] Babailov S.P., Progr. Nucl. Magn. Reson. Spectrosc., 2009, V.54, 3-4,183.

6


2
1,2

.. , 1.. *, 1.. , 1.. , 1.. , 1..

1 2

.., , , . , *legol@mail.ru (), () () 2. () , 2,2,6,6--4---1- () 196 307 , . . , 350-360 , 250260 . - - . ( 14-33-00017)

7


: ..1, ..1, ..1, ..1, ..1,2 , ., , - . , 1 (sabaskakov@gmail.com) 2 «», 119049, , ., 4 () 50 .% sp2/sp3 = 3.2 . 10º/ 700º 50% . - 4 (331, 409, 470 520º). 540 º. (50:50) 580 , 1 (529º). ( 150°) 2 H2O. . 900°C . , . - , D G , . ID/IG , . - () . , - 100-115 /, . 1 «: , , , » ( «»)
8
1


CO TiO2 .., .. . .. , , barsden@ioc.ac.ru , . , OH-, . , «OH-» [1] . , CO , , [2]. , CO . , . CO , . : CO , H2O 0,5 . :

, CO (H2O, OH- TiO2, , O2 / , H2O2). . [1] J. Schneider, et al., Chem. Rev. 114 (2014) 9919­9980. [2] H. Einaga, et al., J. Phys. Chem. B. 107 (2003) 9290­9297.
9


, , - .., .., .. , , phystech_belov@mail.ru

- . , ,
d d F V E . d d

(1)

(1) . F V cen (q, x)
sen (q, x) .

,











u n cen (q, ) isen (q, ) .

, , . , . (1), - .

10


LH2 Rbl. acidophilus .., .. .., , , e-mail: daniilkh@yahoo.com LH2 Rbl. acidophilus[1]. (<300 -1) (103 -101 ), . . «» a ( BCL) 850 , , , . , BCL. , . BCL . QM/MM BCL . TrEsp LH2 , . . LH2. BCL, . ( 14-03-31548). 1. D. Rutkauskas et al. // Biochemistry 2006, 45, 1082-1086.
11


- - CdS .., .. , . , E-mail: budyka@icp.ac.ru, ovchash@icp.ac.ru. () () CdS 2.4 , - () , (), . 1, -, () : 2-(4-[9-]-), 2, -, () ­ N- . , (n) 1 (-) (x) ; (., 1). 2 (-) (., 2). n(x) - , - ­ (.), 0.999.
. (n) () (x) : 1 ­ -, 2 ­ -,

9 8

1

n

7 6 5 4 3 2 1

2

0.05

0.10

0.15

x

0.20

0.25

-, .

12


IV ..1, ..1, ..2, ..3, ..
1 2 1

, . , . -- 3 . .. , . -mail: gloukova@mail.ru - 4 . ( ­ 77 ) - (TD DFT) 6H10(IndH4)2ZrCl2 Cp2MCl2 (Ti, Zr, Hf). ( . ) Cp2ZrCl2 Cp2HfCl2.

, 35 ( 14-03-32014 15-03-08003). .
13


..1, ..2, ..2, ..1
1

. .. , 142432, ., , . ,1/10, email: vnvasilets@yandex.ru 2 , 142432, ., , . ,1 : , , , , - - . - , (, , ). ( 2, 123,6 ) 1- 3 . (=, ), , - - . - - . - . ( 15-03-00069)

14


.., .., .. «- », , artemidiana@yandex.ru

, , , . , , , , . . , . , , , . , . . « - ( , )», 2870.

15


C.., .., .., .., .. , , spgromov@mail.ru ­ . ­ ­ , [1]. , , , , . ,

[2]. , , , , , .

16


h


Mn+

h

























, , [3] [4, 5]. , , , , , INTAS, CRDF, DFG, Royal Society, ISF. [1] .. , .. . . . . ., 1997, 641-665. [2] .. . . . . ., 2008, 1299-1323. [3] .. , .. , .. . . ., 2008, 77, 39-59. [4] .. . , 2011, 1, 3-28. [5] .. , .. . . ., 2015, 84, 787-802.

17


DFT- Ni(I) .., .., .. .. (), . , A.V.Drobyshev@gmail.com
Ni(0) [2+2]- , - [1]. Ni(I), [2], , ()- Ni(H)2- [3]. -- Ni(I) Ni(Cp)2- - - (1-), G298 = 33,6 -1. - L (. .). L: (All), 2-(CHX), 1,2,3,4,5- (Cp*), 2,5-1- ()-1- (iPr2Cp), 2,5--(-)1- (tBu2Cp), (Ind). 1-: Ind1) >> Cp* > tBu2Cp > Cp > iPr2Cp > All > CHX. All CHX 2 . rG298 , -11,4..-13,9 -12,4..-14,2 -1, . All I - 1-, G298 = 20,3 -1, II ­ 2 - (2-), G298 = 26,5 -1. CHX 2-: G298,I = 19,8 -1, G298,II = 26,6 -1. : rH0 = -37,1..-38,9 -1. Priroda13, DFT/PBE, TZ2P, . Ni(L)2+n. __________________ Ni(Ind)(..)2
1)

( 14-03-00419).
1. .., .., .., .. . 1998, 39, 56 2. .., .., .. . 2008, 49, 502 3. .., .., .. . 2013. 49, 3, 358.
18


: DFT .., .., .., .., .. . .., , igor@catalysis.ru Fe(III) O2 , Ru(bpy)33+. , Fe(IV)=O, . , , Fe- . , . . , Fe4O5(OH)3 Fe2O2(OH)4 , , . , , . , .. Fe(III)·-O·. . - . (1413-01155) (_ 15-29-01275)

19


.. , , kobzevgi@mail.ru

DFT, [H3O+-H2O-], M = N2, O2, O2, NO2, SO2, H2S , (SA-MCSCF) .

. H3O+, .

20


Thermochromatium tepidum .. .. , , , MIKozlov94@gmail.com ­ , . . ­ Thermochromatium tepidum. . ­ LH1 RC. ( ), c LH1 [1]. TrESP LH1 [2]. . FRET LH1 . , , , . , , [3]. , . , LH1 , [3]. , 13-03-00621 15-03-02604. : 1) M. de Rivoyre et al. BBA Bioenergetics. (2010) V. 1797, 1780­1794. 2) A. Damjanovic et al. J. of Quantum Chemistr y. (2000) V. 77, 139­151. 3) Ma F. et al. Biophysical Journal. (2008). V. 95, 3349-3357.
21


1,1- ..1, ..1, ..1,2, ..1
1 2

, , , e-mail: prospectpobedy@mail.ru

, . - 1,1- F2C5H10 4 V(). V(), , (TS). - 10° GAUSSIAN 03 n-FC4H9 - , +, -. , 1,4 / , . (12 / 16,5/) . . V() F - , -, + - - - . V() -, + - - 5,3 / 3,3 / . -. - , -, + - - 3,3 / . . CH3 - , 11,8 /.
22


J- -N-
1

..1, ..1, ..1, ..2 . .. ; e-mail: avlobanov@mail.ru 2 .. ,

, , J-, - . , , J- . J- . J- . -, J-, . -, - , , J- , 50-200 . -N- () J- . , , . . ( 15-03-03591).
23


: ..1, ..2, ..2, ..2, ..2, ..3 . .. , e-mail: avlobanov@mail.ru 2 . .. 3 .. ,

1

, () 60 . () -1, , -2 (abs = 804 , em = 817 ).
O N H CH
3

O N H CH 3 NH H H3C H O N O O O NH H O N O O N N HN H

NH H H3C N

N HN

H

H3COOC

-1

H2N

-2

pcp cpp c (--1 --2), p (48-56 ), (0.41-0.44). , . 15-03-03591, 14-03-00503, 13-03-00577.
24


: ..1, ..2, ..1
1 2

, . , . -- -mail: gloukova@mail.ru

-, (FMR .) .. - DFT MP2 () S0 T1-, () , .
A (c )
30000
Zr

1

Cl Cl

CZr

29000
Cl
Zr

28000

Cl

BIZr
0,0 0,2 0,4 0,6 0,8

(FMR)

. Cp2ZrCl2 C6H10(IndH4)ZrCl2 . , DFT- . ab initio MP2 . , , . , 35 ( 14-03-32014 1503-08003). - .
25


-C6H10(IndH4)2ZrCl2 - ..2, ..1, ..1
1 2

, . , . -- -mail: gloukova@mail.ru

(g) (e) , , . - ( -) d0 ( 6H10(IndH4)2ZrCl2) S0 T1 11 .
T1- ()
S0- ()
6-311G**

12 11 10 9 8 7

dgdzvp 3-21G*

6-31G**

SDD

cep-121g

MeCN CH2Cl2 C6H5Cl CHCl3 CCl4 C6H12

-
15

12

6-31G** 3-21G* dgdzvp 6-311G** SDD
9

cep-121g

-

-C7H16 -C6H14 C6H12 CCl4 C6H6 CHCl3 C6H5Cl T CH2Cl2 MeCN

HF/ dgdzvp 4.37 4.40 4.47 4.51 -1.05 1.07 -

HF/ 3-21G* 3.65 1.44 1.43 3.86 4.78 4.29 -

, D HF/ HF/ 6-31G** 6-311G** 3.64 3.70 4.12 0.93 4.12 4.16 0.94 4.23 4.38 4.31 4.27 4.41 0.95 2.78 2.23 2.60 2.97 -

HF/ SDD 3.75 4.24 4.24 4.28 1.09 -0.03 4.96 -0.90 5.17 2.22

HF/ cep-121g 3.74 4.51 1.02 4.58 -2.30 -1.70 5.17 5.31 -

, 35 ( 14-03-32014 15-03-08003). - .
26


- - ..1, ..1, ..1, ..2
1

. .. ( ), , asm@free.net 2 . .. , [1], - () ( 1), - ( 2). [2], , N-OH . 1-4. : DFT/ B3LYP/6-311++G(d,p) CSC­PCM. (1) (2)

, , 1-4 , 1, . , . , , , , 2-4 2-3 , . , , 1 ,
27


, . , , 1 N-O, 2-4 , (1)-(2). , [Error! Bookmark not defined.] 4. (2) 2, 3 4 10.7, 16.0 5.3 -1. 3 4 , -, (. 1). , 3 N-O . , 3 4 0.03 0.11 å.

.1 - 3 () 4 () , (2) - , - . [3] - 1-2. 14-03-00034 . 1. A.S. Mendkovich, M.A. Syroeshkin, D.V. Ranchina, M.N. Mikhailov, V.P. Gultyai, A.I. Rusakov, J. Electroanal. Chem., 2014, 728, 60. 2. H. Lund, in Organic Electrochemistry, 4th edn., eds. H. Lund and O. Hammerich, Marcel Dekker, New York, 2001, ch. 9. 3. A.S. Mendkovich, D.V. Ranchina, M.A. Syroeshkin, D.V. Demchuk, M.N. Mikhailov, M.N. Elinson, V.P. Gul'tyai, A.I. Rusakov, Acta Chim. Slov., 2014, 61, 246.
28




: .. , . 119991, , , 1, 3, -1 . .. . 199991, , . 4 . 1142432, , . 1

- 1 2 . . ,

( 100 ) 700 0 (

). 1 Synechocystis sp. PCC 6803 ANL/BNL, ANM/BNM, ANH/BNH; , ~ 100 -
29


700+0-1, . ~ 500 , . , , 0 ,

. Synechocystis sp. PCC 6803 - 700+01-. - : , Na+ . , .

.







. 13-04-40298- 14-14-00789.

30


­ ­ ­ ­ .., .. , . , sol@icp.ac.ru, plv@icp.ac.ru - (), (), . - . , , , (343 K) (+); ­ , ­ -. ( ) : , . , (+), , - . (+) (90 % . - + 10 % . ) , . (VO2/V) = 0.24, 4 (+).

31


- Fe2O3 .. , , radislavy@mail.ru , , , . Fe2O3. , Fe2O3 , , , 2, 22,
1

2.

. Fe2O3 H2O . DFT/ROB3LYP/6-31(1p,1d) () 2, 22 12 Fe2O3 H2O . , , .

32


Bacillus .. ,, Darvin156@mail.ru - (), - (), - - () (Cd, Co, Pb, Zn) Bacillus ( B. licheniformis 7038). , , , Cd, Co, Pb, Zn ( ). . Bacillus Ala-Zn-Ala , DFT B3LYP/6-31G**(p,d). - Ala-Zn-Ala + 220 ­> Zn(OH)2 + . Ala-Zn-Ala Ala+Ala+Zn. , , Zn(OH)2, (5-6 ) Ala-Zn-Ala+2H2O ( ), Ala-Zn-Ala+2H2O, Zn(OH)2, , (3-4 ). , Ala-Zn-Ala, Ala-Zn(OH)2-Ala - , 36 .

33


- .. , . () , , - , , . ­ , . , . . , , (FRET) . , , . (), , , , , ­ , , . , 14-13-01426.

34


.., .., .., . . , . -mail: vas@icp.ac.ru - () 100 ­ 500 . , : 1 - (. 1), ; 2 - (, ) , . , ( ) , . (. 1) .

. 1. () ­ , U=10: t1 - (100% .). (b) - CaCl2 , U=10: t1 - (100% .); t2 - ; t3 ­ . P ­ .

( 13-0300696) .

35


- c .A., .. , , gauge_valera@list.ru - , , zuhra_kadirova@yahoo.com , . Fe(II, III), - 120 , 3-4 . - (Agilent 1100), (Shimadzu 5050A TOC) .
N H3C N S N
+

HO CH CH
3 3

N HO NH S N
+

CH H

3

OH N H3C N H3 C HO OH N H3C N H3C S N
+

HO N
+

N H3 C N H3C S N
+

CO CH CH
3 3

CH CH
3

2+ 3+

H2O SO
24

3

S

NO

HO CH CH
3 3

O N H3 C N H3C OH S N
+

CH CH
3

3

36


.., .., .. .. , ; an_tikhonov@mail.ru ­ . . 1. - : - 1 (1) 2 (2), b6f . 2. 2 1. - . - . 3. b6f ­ 2 1. (-) ( ) .
2H
+
out



PQH

2

PQH2 PQ PQH
e
2

Cyf f
e

Cyf f ISP(Fe2S2)
2H
+
in


PQ PQH
2

. 1. , (PQH2) (PQ) b6f .

37


PQH e H
+

2

ISP H+ e

Cyt b

L 6

, PQH + 2Hout

2

II PS
H2O 2H
in

PQH

2

b6f Pc

PSI
+ nHin

+ nHout

ATP

+

+ 2Hin

ADP + P

i

. 2. b6f ­ , . 4. - . : b6f . 5. . 1. .., .. (2009) b6f-. . ­ , .83, 3, .593-595. 2. Tikhonov A.N. (2013) pH-Dependent regulation of electron transport and ATP synthesis in chloroplasts. ­ Photosynthesis Research, v.116, pp.511534. 3. Tikhonov A.N. (2014) The cytochrome b6f complex at the crossroad of photosynthetic electron transport pathways. ­ Plant Physiology and Biochemistry, v.81, pp.163-183.

38


GeO .., .., .. « », , e-mail: turtsma@tversu.ru , . , . , , . , . , . , , GeO. re(Ge-O), d ( ) ADF [1]. , (ZORA), . : LDA, OPBE, M06L, TPSSH, PBEsol, revTPSS, B3LYP, X3LYP, TPSS, HTBS, B1LYP, OLYP, BP, PW91, PBE, mPW, M06, mPBE, MPW1PW, B1PW91, PBE0, revPBE, RPBE, BLYP, OPBE0, M06-2X, O3LYP, M06-HF, BHandHLYP, MPW1K, LCYBLYP, BHandH, KMLYP, CAMY-B3LYP, LCY-PBE, LCY-BP86. re, d . . (re, d ) M06L, TPSSH, LDA, TPSS, OPBE. , OPBE, M06L, TPSSH. GeO . 1. ADF2014, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com.
39


Ti Zr - : - .. .., ; e-mail: leila_ust@mail.ru , , . .. [1,2]. , , , , [LnMR]+, L ­ , M ­ (, Ti, Zr, Hf), R ­ . , A-, - ( Al) , . [3]. DFT, . , . , [LnMR]+ , , A-, . , , ,

40


( , [4] ). , Ti Zr. , , , . , [5,6] , , - TiCl4. TiCl4 MgCl2, . [7] MgCl2 - (L), . [5,6] , , LTiCl2 (1) . , 1 . - , , , MgCl2, , , LiCl, [7]. , CaCl2. , Ti, Mg ( Li, Zn, Ca) Al . ( 14-03-00603a).
1. .., .. . . 1961. .136. 3. .599-602. 2. Dyachkovskii F.S., Shilova A.K., Shilov A.E. J. Polym. Sci. Part C: Polym. Symp. 1967. N.16. P.2333-2339. 3. Niu S., Hall M.B. Chem. Rev. 2000. V.100. N.2. P.353-405. 4. Ustynyuk L.Yu., Fushman E.A., Lalayan S.S., Nifant´ev I.E. J. Organomet. Chem. 2012. V.700. P.166-179. 5. Ustynyuk L.Yu., Bulychev B.M. Mend. Comm. 2015. V.25. N.1 P.24-26. 6. Ustynyuk L.Y., Bulychev B.M. J. Organomet. Chem. 2015. DOI: 10.1016/j.jorganchem. 2015.02.035. 7. .., .., .. ., ., .. 2011. .60. 11. .2185-2194.
41


..1, ..1,2, ..
1 2 1

« » « » chernova_elena_m@mail.ru (R) , . , . (fH0) . , R , . f(R) D(R-X) RX,

f(R) = D(R-X) - f(X) +f(RX)
(RX) f(R). RX , - . f(R) D(RH) . f(R) NIST, , . 57 f(R), , f(R) 142.

42


..,
1 2 1,2

..,1 ..

2

, «», yshulga@gmail.com . . Graphene 3D Lab , 3D [1]. : 3D , . . , , [2], , [3] . , , . , , . ( 15-13-00166). 1. http://autotesla.com/forum/showthread.php?threadid=526 2. Xianjun Huang, Ting Leng, Xiao Zhang, Jia Cing Chen, Kuo Hsin Chang, Andre K. Geim, Kostya S. Novoselov, and Zhirun Hu. Binder-free highly conductive graphene laminate for low cost printed radio frequency applications. Appl. Phys. Lett. 106, 203105 (2015) 3. www.bluestonegt.com

43


- - [Val­-Me2+], [Val­-Me2+Val­], Me2+ = Zn2+, Cd2+ .. , , thisiscaster@gmail.com . , , , . - , . , - . , ­ , , . - . Zn2+, Cd2+ . (DFT), () B3LYP/DZP MP2 (II) (II) . Val-Me, = Zn2+, Cd2+. [Val­-Me2+]1+, [Val­-Me2+Val­], ­.

44


- .
2

Peter Portius, 1Mialn Delor , 1Rory Martin Campbell, 2 , , 3 , 3 , 2,3,4
1 2

1

4

Department of Chemistry, University of Sheffield Sheffield S3 7HF, UK , . 119991, , , 1-3 3 . .. . 199991, , . 4 . 1142432, , . 1

­ - (Cp)Rh(PR3)(N3)2, (Cp)Ir(PR3)(N3)2, , - . 4- (Cp*)Rh(PR3)(N3)2 (Cp*)Rh(N3)2, (Cp*)Ir(PR3)(N3)2 (Cp*)Ir(N3)2 26 380 , .. . (, 54.7). 300 . . (-) (Cp*)Rh(PR3)(N3)2 (Cp*)Rh(N3)2, (Cp*)Ir(PR3)(N3)2 (Cp*)Ir(N3)2 . 600 3 . . , . 14-03-92613.

45




46