The molecular electrostatic potential (MESP) distribution for 1-R-5-mercaptotetrazolium anions, as
well as total energy of complexes of 1-R-5-mercaptotetrazoliums ions with silver and palladium particles
has been calculated using DFT approach. Based on the results of quantum-chemical calculations,
coordination mode of the ligands under their binding with surfaces of nanoparticles was proposed.
When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/3546

Ivashkevich, O.A.

Matulis, V.E.

Mazheika, A.S.

Electronic Sumy State University Institutional Repository

PROCEEDINGS OF THE INTERNATIONAL CONFERENCE NANOMATERIALS: APPLICATIONS AND PROPERTIES Vol. 1 No 4, 04FCNF03(4pp) (2012)   2304-1862/2012/1(4)04FCNF03(4) 04FCNF03-1  2012 Sumy State University Theoretical Investigation of Interaction of 1-R-5-Mercaptotetrazoles with  Silver and Palladium Particles  V.E. Matulis*, A.S. Mazheika, O.A. Ivashkevich  Research Institute for Physical Chemical Problems of the Belarusian State University,  14 Leningradskaya Street, 220050 Minsk, Belarus  (Received 14 June 2012; published online 21 August 2012)  The molecular electrostatic potential (MESP) distribution for 1-R-5-mercaptotetrazolium anions, as well as total energy of complexes of 1-R-5-mercaptotetrazoliums ions with silver and palladium particles has been calculated using DFT approach. Based on the results of quantum-chemical calculations, coordination mode of the ligands under their binding with surfaces of nanoparticles was proposed.  Keywords: Anion, nanoparticle, 1-phenyl-5-mercaptotetrazolium.    PACS number: 73.22. – f                                                             * vitaly_matulis@mail.ru 1. INTRODUCTION  Recently, tetrazole derivatives were proposed as capping agents for stabilization of metal and semiconductor nanoparticles. It was shown that easily available 1-R-5-mercaptotetrazoles (R  alkyl, phenyl) can be used for chemical synthesis of cadmium sulphide [1] and gold [2] nanoparticles. Interest in these novel capping agents was determined by their thermally induced decomposition leading to a high percentage of gaseous products which is an interesting feature for future applications in coatings, since the removal of capping agents provides great opportunity to improve catalytic properties of the NPs and their assemblies. Due to the presence of multiple donor centers in 1-R-5-mercaptotetrazoles, there are several possibilities of bonding between metal nanoparticles and capping ligands. In coordination compounds 5-mercaptotetrazoles are known to act as monodentate (S or N) or bidentate (N,N or N,S) ligands depending mostly on the nature of the metal ions [3,4]. In the present paper we report of investigation of the coordination of adsorbed 1-R-5-mercaptotetrazolium ion with respect to silver and palladium nanoparticles.  2. COMPUTATIONAL DETAILS  All calculations have been carried out within densi-ty functional theory with B3LYP functional [5] and 6-31G(d) basis set [6] for H, C, N и S atoms. LANL2DZ basis set [7] has been used for Ag and Pd atoms. For all considered structures the full geometry optimization without symmetry constrains has been performed, force constants have been calculated to verify that optimized structures are minima on potential energy surface.  3. RESULTS AND DISCUSSION   Two different models have been used to predict the orientation of the adsorbed 1-R-5-mercaptotetrazolium ion with respect to silver nanoparticle: the model based on molecular electrostatic potential distribution and the model based on comparison of values of total energy calculated for different complexes of 1-R-5-mercaptotetrazolium anions with silver ions. The B3LYP/6-31G(d) calculated plots of molecular electrostatic potential for 1-tret-butyl-5-mercaptotetrazolium and 1-phenyl-5-mercaptotetrazolium anions are given in Fig. 1 and Fig. 2 respectively. It can be seen from Fig. 1 and Fig. 2 that the most negative areas of molecular electrostatic potential are located in plain of tetrazolium ring near N(4)-, N(3)- and S-atoms. So, we can suppose that the favorable interaction of 1-R-5-mercaptotetrazolium anion with silver nanoparticle should pass through one of the mentioned atoms. We also considered the method of interaction shown in Fig. 3.     Fig. 1 – B3LYP/6-31G(d) calculated plots of molecular electrostatic potential of 1-tret-butyl-5-mercaptotetrazolium anion  V.E. MATULIS, A.S. MAZHEIKA, O.A. IVASHKEVICH PROC. NAP 1, 04FCNF03 (2012)   04FCNF03-2    Fig. 2 – B3LYP/6-31G(d) calculated plots of molecular electrostatic potential of 1-phenyl-5-mercaptotetrazolium anion    Fig. 3 – The proposed method of interaction of 1-R-5-mercaptotetrazolium anion with silver nanoparticle  The B3LYP/6-31G(d) calculations of the total energy of complexes of 1-substituted-5-mercaptotetrazolium with Ag+ and Ag3+ cations have been performed to verify the proposed methods of coordination of tetrazole derivatives relative to silver nanoparticle. The following possible structures of complexes of 1-tret-butyl-5-mercaptotetrazolium and 1-phenyl-5-mercaptotetrazolium anions with Ag+ have been considered: the structures where silver ion interacts with sulfur atom a, N(4) b and N(3) c; the bridged structure d, where Ag+ interacts both with S and N(4). The initial structures of complexes of 1-tret-butyl-5-mercaptotetrazolium anions with Ag+ chosen for the geometry optimization are given in Fig. 4.  The structures a and b turned to bridged structure d during the geometry optimization. So, the only two stable structures have been found. The same results have been obtained during the geometry optimization of complexes of 1-phenyl-5-mercaptotetrazolium anions with Ag+ (see Fig. 5).  The results of calculations of total and relative en-ergies of stable structures c and d are given in Table 1. It can be seen from Table 1 that the bridged structure is the most stable for both 1-tret-butyl- and 1-phenyl-5-mercaptotetrazolium anions complexes with Ag+.  Table 1 – B3LYP/6-31G(d) calculated total (E) and relative (ΔE) energy of complexes of 1-tret-butyl- and 1-phenyl-5-mercaptotetrazolium anions with Ag+  Structure E, Hartree E, kcal/mol 1c -958.85249 27.4 1b -958.89618 0.0 2c -1032.64200 27.5 2d -1032.68584 0.0    1a    1b    1c    1d  Fig. 4 – The initial structures of complexes of 1-tret-butyl-5-mercaptotetrazolium anion with Ag+ chosen for the geometry optimization   INVESTIGATION OF INTERACTION OF 1-R-5-MERCAPTOTETRAZOLES… PROC. NAP 1, 04FCNF03 (2012)   04FCNF03-3 The ground state geometry of cationic silver trimer is equilateral triangle [8]. Thus, take into account our results reported above three possible orientations of 1-R-5-mercaptotetrazolium anion with respect to Ag3+ particle have been considered (Fig. 6): bridged structure 3a where silver atom is located between S and N(4); structure 3b where one silver atom interacts with sulfur and another atom – with N(4); structure 3c where one silver atom interacts with N(4) whereas sulfur atom interacts with two silver atoms which located near the local minima of molecular electrostatic potential (see Fig. 1 on the bottom). It should be mentioned that in the case of structure 3b the silver atoms are located in the areas of global minima of electrostatic potential (see Fig. 1 on the top), so this structure should be the most stable.    2c    2d  Fig. 5– B3LYP/6-31G(d) optimized structures of complexes of 1-phenyl-5-mercaptotetrazolium anion with Ag+  The structure 3c turned to structure 3b during the geometry optimization. The results of calculations of total, relative and binding energy for complexes of 1-tret-butyl- and 1-phenyl-5-mercaptotetrazolium anion with Ag3+ are given in Table 2.  Table 2 – B3LYP/6-31G(d) calculated total (E), relative (ΔE) and binding (Eb) energy for complexes of 1-tret-butyl- and 1-phenyl-5-mercaptotetrazolium anions with Ag3+  Structure* E, Hartree E, kcal/mol Eb, kcal/mol 3a -1250.51199 13.4 131.0 3b -1250.53328 0.0 144.4 4a -1324.30185 13.4 126.8 4b -1324.32317 0.0 140.2 * - in the case of 1-phenylsubstituted tetrazole derivatives the same structures as for 1-tret-butyl-5-mercaptotetrazolium (Fig. 6) are denoted as 4a and 4b.  It can be seen from Table 2 that the structures 3b and 4b are indeed the most stable for both 1-tret-butyl- and 1-phenyl-5-mercaptotetrazolium anions complexes with Ag3+. The calculations of interaction of Pd3+ cluster with 1-phenyl-5-mercaptotetrazolium anion have been carried out based on reported above results. The ground state geometry of cationic palladium trimer is 4B2 which is only slightly Jahn-Teller distorted equilateral triangle [9]. As for silver trimer three starting structures have been considered for geometry optimization (Fig. 7).    3a    3b    3c  Fig. 6 – Initial (3c) and B3LYP/6-31G(d) optimized (3a and 3b) structures of complexes of 1-tret-butyl-5-mercaptotetrazolium anion with Ag3+   V.E. MATULIS, A.S. MAZHEIKA, O.A. IVASHKEVICH PROC. NAP 1, 04FCNF03 (2012)   04FCNF03-4 The structure 5a turned to structure 5c during the geometry optimization. So, the only two minima on potential energy surface have been found in the case of interaction of Pd3+ cluster with 1-phenyl-5-mercaptotetrazolium anion. It should be noted, that unlike the interaction with silver trimer, in the case of Pd3+ the tetrazole ring and metal cluster are not in one plane for structure 5b. The corresponding dihedral angle is 125 . The results of calculations of total, relative and binding energy for complexes of 1-tret-butyl- and 1-phenyl-5-mercaptotetrazolium anion with Pd3+ are given in Table 3.  Table 3 – B3LYP/6-31G(d) calculated total (E), relative (ΔE) and binding (Eb) energy for complexes of 1-tret-butyl- and 1-phenyl-5-mercaptotetrazolium anions with Pd3+  Structure* E, Hartree E, kcal/mol Eb, kcal/mol 5b -1193.37627 7.1 174.8 5c -1193.38766 0.0 182.0 6b -1267.16563 7.1 170.3 6c -1267.17690 0.0 177.4  * - in the case of 1-phenylsubstituted tetrazole derivatives the same structures as for 1-tret-butyl-5-mercaptotetrazolium (Fig. 7) are denoted as 6b and 6c.  It can be seen from Table 3 that the structures 5c and 6c are the most stable for both 1-tret-butyl- and 1-phenyl-5-mercaptotetrazolium anions complexes with Pd3+. This result differs from that obtained for complexes with silver trimer for which the structure b was found the most stable. According to our calculations complexes of 1-R-5-mercaptotetrazolium with Pd3+ are characterized by higher binding energy than those ones with Ag3+ (see Tables 2 and 3).    5a    5b    5c  Fig. 7 – Initial (4a) and B3LYP/6-31G(d) optimized (4b and 4c) structures of complexes of 1-tret-butyl -5-mercaptotetrazolium anion with Pd3+.  REFERENCES  1. S.V. Voitekhovich, D.V. Talapin, C. Klinke, A. Kornowski, H. Weller, Chem. Mater. 20, 4545 (2008). 2. M.N. Nichick, S.V. Voitekhovich, A. Shavel, A.I. Lesnikovich, O.A. Ivashkevich, Polyhedron 28, 28 (2009). 3. P.N. Gaponik, S.V. Voitekhovich, O.A. Ivashkevich, Russ. Chem. Rev. 75, 507 (2006). 4. S.V. Voitekhovich, R. Syre, J. Lach, V.E. Matulis, P.N. Gaponik, O.A. Ivashkevich, B. Kersting, Eur. J. Inorg. Chem. 2010, 5387 (2010). 5. A.D. Becke, J. Chem. Phys. 98, 5648 (1993). 6. G. A. Petersson, M.A. Al-Laham, J. Chem. Phys. 94, 6081 (1991). 7. P.J. Hay, W.R. Wadt, J. Chem. Phys. 82, 299 (1985). 8. J. Yoon, K.S. Kim, K.K. Baeck, J. Chem. Phys. 112 No21, 9335 (2000). 9. D.G. Dai, K.K. Das, K. Balasubramanian, Chem. Phys. Let. 184 No5-6, 589 (1991). 

Theoretical Investigation of Interaction of 1-R-5-Mercaptotetrazoles with Silver and Palladium Particles.

SocioEconomic Challenges Journal (Sumy State University)

PROCEEDINGS OF THE INTERNATIONAL CONFERENCE NANOMATERIALS: APPLICATIONS AND PROPERTIES 
Vol. 1 No 4, 04FCNF03(4pp) (2012) 
 
 
2304-1862/2012/1(4)04FCNF03(4) 04FCNF03-1  2012 Sumy State University 
Theoretical Investigation of Interaction of 1-R-5-Mercaptotetrazoles with  
Silver and Palladium Particles 
 
V.E. Matulis*, A.S. Mazheika, O.A. Ivashkevich 
 
Research Institute for Physical Chemical Problems of the Belarusian State University,  
14 Leningradskaya Street, 220050 Minsk, Belarus 
 
(Received 14 June 2012; published online 21 August 2012) 
 
The molecular electrostatic potential (MESP) distribution for 1-R-5-mercaptotetrazolium anions, as 
well as total energy of complexes of 1-R-5-mercaptotetrazoliums ions with silver and palladium particles 
has been calculated using DFT approach. Based on the results of quantum-chemical calculations, 
coordination mode of the ligands under their binding with surfaces of nanoparticles was proposed. 
 
Keywords: Anion, nanoparticle, 1-phenyl-5-mercaptotetrazolium. 
 
  PACS number: 73.22. – f 
 
 
                                                          
* vitaly_matulis@mail.ru 
1. INTRODUCTION 
 
Recently, tetrazole derivatives were proposed as 
capping agents for stabilization of metal and 
semiconductor nanoparticles. It was shown that easily 
available 1-R-5-mercaptotetrazoles (R  alkyl, phenyl) 
can be used for chemical synthesis of cadmium 
sulphide [1] and gold [2] nanoparticles. Interest in 
these novel capping agents was determined by their 
thermally induced decomposition leading to a high 
percentage of gaseous products which is an interesting 
feature for future applications in coatings, since the 
removal of capping agents provides great opportunity 
to improve catalytic properties of the NPs and their 
assemblies. 
Due to the presence of multiple donor centers in 1-
R-5-mercaptotetrazoles, there are several possibilities 
of bonding between metal nanoparticles and capping 
ligands. In coordination compounds 5-
mercaptotetrazoles are known to act as monodentate (S 
or N) or bidentate (N,N or N,S) ligands depending 
mostly on the nature of the metal ions [3,4]. In the 
present paper we report of investigation of the 
coordination of adsorbed 1-R-5-mercaptotetrazolium 
ion with respect to silver and palladium nanoparticles. 
 
2. COMPUTATIONAL DETAILS 
 
All calculations have been carried out within densi-
ty functional theory with B3LYP functional [5] and 6-
31G(d) basis set [6] for H, C, N и S atoms. LANL2DZ 
basis set [7] has been used for Ag and Pd atoms. For all 
considered structures the full geometry optimization 
without symmetry constrains has been performed, force 
constants have been calculated to verify that optimized 
structures are minima on potential energy surface. 
 
3. RESULTS AND DISCUSSION  
 
Two different models have been used to predict the 
orientation of the adsorbed 1-R-5-mercaptotetrazolium 
ion with respect to silver nanoparticle: the model based 
on molecular electrostatic potential distribution and 
the model based on comparison of values of total energy 
calculated for different complexes of 1-R-5-
mercaptotetrazolium anions with silver ions. 
The B3LYP/6-31G(d) calculated plots of molecular 
electrostatic potential for 1-tret-butyl-5-
mercaptotetrazolium and 1-phenyl-5-
mercaptotetrazolium anions are given in Fig. 1 and 
Fig. 2 respectively. It can be seen from Fig. 1 and Fig. 2 
that the most negative areas of molecular electrostatic 
potential are located in plain of tetrazolium ring near 
N(4)-, N(3)- and S-atoms. So, we can suppose that the 
favorable interaction of 1-R-5-mercaptotetrazolium 
anion with silver nanoparticle should pass through one 
of the mentioned atoms. We also considered the method 
of interaction shown in Fig. 3. 
 
 
 
 
Fig. 1 – B3LYP/6-31G(d) calculated plots of molecular 
electrostatic potential of 1-tret-butyl-5-mercaptotetrazolium 
anion 
 V.E. MATULIS, A.S. MAZHEIKA, O.A. IVASHKEVICH PROC. NAP 1, 04FCNF03 (2012) 
 
 
04FCNF03-2 
 
 
 
Fig. 2 – B3LYP/6-31G(d) calculated plots of molecular 
electrostatic potential of 1-phenyl-5-mercaptotetrazolium 
anion 
 
 
 
Fig. 3 – The proposed method of interaction of 1-R-5-
mercaptotetrazolium anion with silver nanoparticle 
 
The B3LYP/6-31G(d) calculations of the total energy 
of complexes of 1-substituted-5-mercaptotetrazolium 
with Ag+ and Ag3+ cations have been performed to 
verify the proposed methods of coordination of tetrazole 
derivatives relative to silver nanoparticle. The 
following possible structures of complexes of 1-tret-
butyl-5-mercaptotetrazolium and 1-phenyl-5-
mercaptotetrazolium anions with Ag+ have been 
considered: the structures where silver ion interacts 
with sulfur atom a, N(4) b and N(3) c; the bridged 
structure d, where Ag+ interacts both with S and N(4). 
The initial structures of complexes of 1-tret-butyl-5-
mercaptotetrazolium anions with Ag+ chosen for the 
geometry optimization are given in Fig. 4.  The 
structures a and b turned to bridged structure d 
during the geometry optimization. So, the only two 
stable structures have been found. The same results 
have been obtained during the geometry optimization 
of complexes of 1-phenyl-5-mercaptotetrazolium anions 
with Ag+ (see Fig. 5).  
The results of calculations of total and relative en-
ergies of stable structures c and d are given in Table 1. 
It can be seen from Table 1 that the bridged structure 
is the most stable for both 1-tret-butyl- and 1-phenyl-5-
mercaptotetrazolium anions complexes with Ag+. 
 
Table 1 – B3LYP/6-31G(d) calculated total (E) and relative 
(ΔE) energy of complexes of 1-tret-butyl- and 1-phenyl-5-
mercaptotetrazolium anions with Ag+ 
 
Structure E, Hartree E, kcal/mol 
1c -958.85249 27.4 
1b -958.89618 0.0 
2c -1032.64200 27.5 
2d -1032.68584 0.0 
 
 
 
1a 
 
 
 
1b 
 
 
 
1c 
 
 
 
1d 
 
Fig. 4 – The initial structures of complexes of 1-tret-butyl-5-
mercaptotetrazolium anion with Ag+ chosen for the geometry 
optimization 
 
 INVESTIGATION OF INTERACTION OF 1-R-5-MERCAPTOTETRAZOLES… PROC. NAP 1, 04FCNF03 (2012) 
 
 
04FCNF03-3 
The ground state geometry of cationic silver trimer 
is equilateral triangle [8]. Thus, take into account our 
results reported above three possible orientations of 1-
R-5-mercaptotetrazolium anion with respect to Ag3+ 
particle have been considered (Fig. 6): bridged 
structure 3a where silver atom is located between S 
and N(4); structure 3b where one silver atom interacts 
with sulfur and another atom – with N(4); structure 3c 
where one silver atom interacts with N(4) whereas 
sulfur atom interacts with two silver atoms which 
located near the local minima of molecular electrostatic 
potential (see Fig. 1 on the bottom). It should be 
mentioned that in the case of structure 3b the silver 
atoms are located in the areas of global minima of 
electrostatic potential (see Fig. 1 on the top), so this 
structure should be the most stable. 
 
 
 
2c 
 
 
 
2d 
 
Fig. 5– B3LYP/6-31G(d) optimized structures of complexes of 
1-phenyl-5-mercaptotetrazolium anion with Ag+ 
 
The structure 3c turned to structure 3b during the 
geometry optimization. The results of calculations of 
total, relative and binding energy for complexes of 1-
tret-butyl- and 1-phenyl-5-mercaptotetrazolium anion 
with Ag3+ are given in Table 2. 
 
Table 2 – B3LYP/6-31G(d) calculated total (E), relative (ΔE) 
and binding (Eb) energy for complexes of 1-tret-butyl- and 1-
phenyl-5-mercaptotetrazolium anions with Ag3+ 
 
Structure* E, Hartree 
E, 
kcal/mol 
Eb, 
kcal/mol 
3a -1250.51199 13.4 131.0 
3b -1250.53328 0.0 144.4 
4a -1324.30185 13.4 126.8 
4b -1324.32317 0.0 140.2 
* - in the case of 1-phenylsubstituted tetrazole derivatives the 
same structures as for 1-tret-butyl-5-mercaptotetrazolium 
(Fig. 6) are denoted as 4a and 4b. 
 
It can be seen from Table 2 that the structures 3b 
and 4b are indeed the most stable for both 1-tret-butyl- 
and 1-phenyl-5-mercaptotetrazolium anions complexes 
with Ag3+. 
The calculations of interaction of Pd3+ cluster with 
1-phenyl-5-mercaptotetrazolium anion have been 
carried out based on reported above results. The 
ground state geometry of cationic palladium trimer is 
4B2 which is only slightly Jahn-Teller distorted 
equilateral triangle [9]. As for silver trimer three 
starting structures have been considered for geometry 
optimization (Fig. 7). 
 
 
 
3a 
 
 
 
3b 
 
 
 
3c 
 
Fig. 6 – Initial (3c) and B3LYP/6-31G(d) optimized (3a and 
3b) structures of complexes of 1-tret-butyl-5-
mercaptotetrazolium anion with Ag3+ 
 
 V.E. MATULIS, A.S. MAZHEIKA, O.A. IVASHKEVICH PROC. NAP 1, 04FCNF03 (2012) 
 
 
04FCNF03-4 
The structure 5a turned to structure 5c during 
the geometry optimization. So, the only two minima 
on potential energy surface have been found in the 
case of interaction of Pd3+ cluster with 1-phenyl-5-
mercaptotetrazolium anion. It should be noted, that 
unlike the interaction with silver trimer, in the case 
of Pd3+ the tetrazole ring and metal cluster are not 
in one plane for structure 5b. The corresponding 
dihedral angle is 125 . The results of calculations of 
total, relative and binding energy for complexes of 1-
tret-butyl- and 1-phenyl-5-mercaptotetrazolium 
anion with Pd3+ are given in Table 3. 
 
Table 3 – B3LYP/6-31G(d) calculated total (E), relative 
(ΔE) and binding (Eb) energy for complexes of 1-tret-butyl- 
and 1-phenyl-5-mercaptotetrazolium anions with Pd3+ 
 
Structure* E, Hartree 
E, 
kcal/mol 
Eb, kcal/mol 
5b -1193.37627 7.1 174.8 
5c -1193.38766 0.0 182.0 
6b -1267.16563 7.1 170.3 
6c -1267.17690 0.0 177.4 
 
* - in the case of 1-phenylsubstituted tetrazole derivatives the 
same structures as for 1-tret-butyl-5-mercaptotetrazolium 
(Fig. 7) are denoted as 6b and 6c. 
 
It can be seen from Table 3 that the structures 5c 
and 6c are the most stable for both 1-tret-butyl- and 
1-phenyl-5-mercaptotetrazolium anions complexes 
with Pd3+. This result differs from that obtained for 
complexes with silver trimer for which the structure 
b was found the most stable. According to our 
calculations complexes of 1-R-5-mercaptotetrazolium 
with Pd3+ are characterized by higher binding energy 
than those ones with Ag3+ (see Tables 2 and 3). 
 
 
 
5a 
 
 
 
5b 
 
 
 
5c 
 
Fig. 7 – Initial (4a) and B3LYP/6-31G(d) optimized (4b and 4c) 
structures of complexes of 1-tret-butyl -5-mercaptotetrazolium 
anion with Pd3+. 
 
REFERENCES 
 
1. S.V. Voitekhovich, D.V. Talapin, C. Klinke, 
A. Kornowski, H. Weller, Chem. Mater. 20, 4545 (2008). 
2. M.N. Nichick, S.V. Voitekhovich, A. Shavel, 
A.I. Lesnikovich, O.A. Ivashkevich, Polyhedron 28, 28 
(2009). 
3. P.N. Gaponik, S.V. Voitekhovich, O.A. Ivashkevich, 
Russ. Chem. Rev. 75, 507 (2006). 
4. S.V. Voitekhovich, R. Syre, J. Lach, V.E. Matulis, 
P.N. Gaponik, O.A. Ivashkevich, B. Kersting, Eur. J. 
Inorg. Chem. 2010, 5387 (2010). 
5. A.D. Becke, J. Chem. Phys. 98, 5648 (1993). 
6. G. A. Petersson, M.A. Al-Laham, J. Chem. Phys. 94, 
6081 (1991). 
7. P.J. Hay, W.R. Wadt, J. Chem. Phys. 82, 299 (1985). 
8. J. Yoon, K.S. Kim, K.K. Baeck, J. Chem. Phys. 112 
No21, 9335 (2000). 
9. D.G. Dai, K.K. Das, K. Balasubramanian, Chem. Phys. 
Let. 184 No5-6, 589 (1991). 


English

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Theoretical Investigation of Interaction of 1-R-5-Mercaptotetrazoles with Silver and Palladium Particles.

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