TY  - JOUR
AU  - Szabó, Péter
AU  - Lendvay, György
TI  - Theoretical dynamics studies of the CH 3 + HBr -> CH 4 + Br reaction: effects of isotope substitution and vibrational excitation of CH 3
JF  - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
J2  - PHYS CHEM CHEM PHYS
VL  - 2024
PY  - 2024
SN  - 1463-9076
DO  - 10.1039/D3CP05610D
UR  - https://m2.mtmt.hu/api/publication/34750269
ID  - 34750269
AB  - In this work, we determined the reaction rate coefficient for the deuterium substituted reactions of CH 3 + HBr -> CH 4 + Br using the quasiclassical trajectory (QCT) method in combination...
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Pekkanen, Timo T.
AU  - Timonen, Raimo S.
AU  - Ramu, Elli A.
AU  - Lendvay, György
AU  - Eskola, Arkke J.
TI  - Temperature and Pressure Dependence of the Reaction between Ethyl Radical and Molecular Oxygen: Experiments and Master Equation Simulations
JF  - JOURNAL OF PHYSICAL CHEMISTRY A
J2  - J PHYS CHEM A
VL  - 127
PY  - 2023
IS  - 5
SP  - 1302
EP  - 1313
PG  - 12
SN  - 1089-5639
DO  - 10.1021/acs.jpca.2c07780
UR  - https://m2.mtmt.hu/api/publication/34395371
ID  - 34395371
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Bedjanian, Yuri
AU  - Szabó, Péter
AU  - Lendvay, György
TI  - Experimental and Theoretical Study of the Kinetics of the CH 3 + HBr → CH 4 + Br Reaction and the Temperature Dependence of the Activation Energy of CH 4 + Br → CH 3 + HBr
JF  - JOURNAL OF PHYSICAL CHEMISTRY A
J2  - J PHYS CHEM A
VL  - 127
PY  - 2023
SP  - 6916
EP  - 6923
PG  - 8
SN  - 1089-5639
DO  - 10.1021/acs.jpca.3c03685
UR  - https://m2.mtmt.hu/api/publication/34101432
ID  - 34101432
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Ispán, Dávid
AU  - Küzdő, Áron
AU  - Fonyó, Máté
AU  - Gömöry, Ágnes
AU  - Tumanov, Nikolay
AU  - Wouters, Johan
AU  - Mahó, Sándor
AU  - Lendvay, György
AU  - Skodáné Földes, Rita
TI  - Diols Speed Up Guanidine Base Catalysed Claisen‐Schmidt Condensation to Produce New 15‐Arylidene Steroids
JF  - EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
J2  - EUR J ORG CHEM
VL  - 26
PY  - 2023
IS  - 34
PG  - 10
SN  - 1434-193X
DO  - 10.1002/ejoc.202300560
UR  - https://m2.mtmt.hu/api/publication/34074424
ID  - 34074424
AB  - Considerable acceleration was observed in the guanidine-base catalysed Claisen-Schmidt condensation of benzaldehyde and a 17α-methyl-18-nor-5α,13α-androstan-16-one (1) in the presence of ethylene glycol. Rate-enhancement effects of various alcohols and diols were compared. In quantum chemical calculations, coordination of the carbonyl group of the substrate was found to reduce the potential barrier to the proton transfer from the α carbon and thus facilitate the formation of the anion that attacks the aldehyde. Both the experiments and the calculations showed that diols enhance the reactivity more efficiently than alcohols. Ethylene glycol/guanidine-base mixtures were found to be efficient catalysts and solvents in the synthesis of a range of new 17α-methyl-18-nor-13α-15-arylidene steroids. This solvent mixture has a further advantage: the crude products can be isolated by simple extraction after introduction of CO2. It is also shown that by the proper choice of the base, the base/diol mixture can be recycled.
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Eskola, Arkke J.
AU  - Pekkanen, Timo T.
AU  - Lendvay, György
AU  - Timonen, Raimo S.
TI  - An experimental and theoretical kinetic study of t-butyl radical reaction with molecular oxygen
JF  - PROCEEDINGS OF THE COMBUSTION INSTITUTE
J2  - P COMBUST INST
VL  - 39
PY  - 2023
SP  - 29
EP  - 37
PG  - 9
SN  - 1540-7489
DO  - 10.1016/j.proci.2022.06.003
UR  - https://m2.mtmt.hu/api/publication/33251552
ID  - 33251552
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Pekkanen, Timo T.
AU  - Lendvay, György
AU  - Döntgen, Malte
AU  - Timonen, Raimo S.
AU  - Eskola, Arkke J.
TI  - An experimental and computational investigation of the reaction between pent-1-en-3-yl radicals and oxygen molecules under autoignition conditions
JF  - PROCEEDINGS OF THE COMBUSTION INSTITUTE
J2  - P COMBUST INST
VL  - 39
PY  - 2023
SP  - 189
EP  - 197
PG  - 9
SN  - 1540-7489
DO  - 10.1016/j.proci.2022.07.176
UR  - https://m2.mtmt.hu/api/publication/33251551
ID  - 33251551
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Pekkanen, T.T.
AU  - Timonen, R.S.
AU  - Robertson, S.H.
AU  - Lendvay, György
AU  - Joshi, S.P.
AU  - Reijonen, T.T.
AU  - Eskola, A.J.
TI  - An experimental and computational study of the reaction between 2-methylallyl radicals and oxygen molecules: Optimizing master equation parameters with trace fitting
JF  - PHYSICAL CHEMISTRY CHEMICAL PHYSICS
J2  - PHYS CHEM CHEM PHYS
VL  - 24
PY  - 2022
SP  - 4729
EP  - 4742
PG  - 14
SN  - 1463-9076
DO  - 10.1039/d1cp05591g
UR  - https://m2.mtmt.hu/api/publication/33095080
ID  - 33095080
N1  - cited By 2
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Pekkanen, T.T.
AU  - Valkai, L.
AU  - Joshi, S.P.
AU  - Lendvay, György
AU  - Heinonen, P.
AU  - Timonen, R.S.
AU  - Eskola, A.J.
TI  - An experimental and computational study of the reaction between pent-3-en-2-yl radicals and oxygen molecules: switching from pure stabilisation to pure decomposition with increasing temperature
JF  - FARADAY DISCUSSIONS
J2  - FARADAY DISCUSS
VL  - 238
PY  - 2022
SP  - 619
EP  - 644
PG  - 26
SN  - 1359-6640
DO  - 10.1039/d2fd00031h
UR  - https://m2.mtmt.hu/api/publication/33095062
ID  - 33095062
N1  - cited By 0
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - May, Nóra Veronika
AU  - Bayat, N
AU  - Béres, Kende Attila
AU  - Bombicz, Petra
AU  - Petruševski, VM.
AU  - Lendvay, György
AU  - Farkas, Attila
AU  - Kótai, László
TI  - Structure and Vibrational Spectra of Pyridine Solvated Solid Bis(Pyridine)silver(I) Perchlorate, [Agpy2ClO4]·0.5py
JF  - INORGANICS
J2  - INORGANICS
VL  - 10
PY  - 2022
IS  - 9
PG  - 16
SN  - 2304-6740
DO  - 10.3390/inorganics10090123
UR  - https://m2.mtmt.hu/api/publication/33076471
ID  - 33076471
N1  - Funding Agency and Grant Number: Hungarian Scientific Research Found [K124544]; New National Excellence Program of the Ministry for Innovation and Technology from the source of the National Research, Development and Innovation Fund The APC [UNKP-21-3]
            Funding text: This research was funded by Hungarian Scientific Research Found, grant number K124544 and the New National Excellence Program of the Ministry for Innovation and Technology from the source of the National Research, Development and Innovation Fund The APC, grant number UNKP-21-3.
AB  - A hemipyridine solvate of bis(pyridine)silver(I) perchlorate, [Agpy2ClO4]·0.5py (compound 1) was prepared and characterized by single crystal X-ray analysis and vibrational spectroscopy (R and low-temperature Raman). Compound 1 was prepared via the trituration of [Agpy2ClO4] and 4[Agpy2ClO4]·[Agpy4]ClO4 (as the source of the solvate pyridine) in a mixed solvent of acetone:benzene =1:1 (v = v) at room temperature. The monoclinic crystals of compound 1 were found to be isomorphic with the analogous permanganate complex (a = 19.1093(16) Å, b = 7.7016(8) Å, c = 20.6915(19) Å, β = 105.515(7)°; space group: C2/c). Two [Agpy2]+ cations formed a dimeric unit [Agpy2ClO4]2, and each silver ion was connected to two ClO4− anions via oxygen atoms. The Ag∙∙∙Ag distance was 3.3873(5) Å, the perchlorate ions were coordinated to silver ions, and the Ag∙∙∙O distances were 2.840(2) Å and 2.8749(16) Å in the centrosymmetric rectangle of Ag-O-Ag-O. The stoichiometric ratio of the monomer [Agpy2ClO4] and the solvent pyridine was 1:0.5. The guest pyridine occupied 527.2 Å3, which was 18.0% of the volume of the unit cell. There was no additional residual solvent-accessible void in the crystal lattice. The solvate pyridine was connected via its a-CH to one of the O atoms of the perchlorate anion. Correlation analysis, as well as IR and low-temperature Raman studies, were performed to assign all perchlorate and pyridine vibrational modes. The solvate and coordinated pyridine bands in the IR and Raman spectra were not distinguishable. A perchlorate contribution via Ag-O coordination to low-frequency Raman bands was also assigned.
LA  - English
DB  - MTMT
ER  - 

TY  - JOUR
AU  - Császár, Zsófia
AU  - Kovács, Regina
AU  - Fonyó, Máté
AU  - Simon, József
AU  - Bényei, Attila Csaba
AU  - Lendvay, György
AU  - Bakos, József
AU  - Farkas, Gergely
TI  - Testing the role of the backbone length using bidentate and tridentate ligands in manganese-catalyzed asymmetric hydrogenation
JF  - MOLECULAR CATALYSIS
J2  - MOL CATAL
VL  - 529
PY  - 2022
PG  - 10
SN  - 2468-8231
DO  - 10.1016/j.mcat.2022.112531
UR  - https://m2.mtmt.hu/api/publication/33059894
ID  - 33059894
AB  - Manganese complexes modified by simple alkane-diyl based P,N (Ph2PCH(CH3)(CH2)mCH(CH3)NHC2H5; m = 0, 1) and potentially tridentate P,N,N (Ph2PCH(CH3)(CH2)(m)CH(CH3)NH(CH2)(n)N(CH3)(2); m = 0, 1; n = 2, 3) type ligands have been synthesized and tested in the asymmetric hydrogenation of ketones. The combined coordination and catalytic studies led to the conclusion that the N-N tether length of the P,N,N type compounds plays a crucial role in determining the chemoselectivity, while the length of the P-N skeleton has been shown to affect the catalytic activity. Mn-catalysts containing P,N,N ligands with the proper tether lengths (m = 0, n = 1) provided high enantioselectivities (up to 95% ee) and activities in the asymmetric hydrogenation of acetophe-none derivatives. The influence of substitution of the acetophenone substrate and the reaction conditions is demonstrated. Based on quantum chemistry calculations, a qualitative model explaining the origin of enantio-selectivity is proposed.
LA  - English
DB  - MTMT
ER  -