From a humorous post to a detailed quantum-chemical study: isocyanate synthesis revisited.

Autor: Beletsan OB; Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia., Gordiy I; ChemU Corporation Ltd, 17 17 Gr. Xenopoulou St., 3106 Limassol, Cyprus., Lunkov SS; Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia.; N. D. Zelinsky Institute of Organic Chemistry, Leninsky prosp. 47, 119991 Moscow, Russia., Kalinin MA; Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia., Alkhimova LE; Center for Nature-Inspired Engineering, University of Tyumen, 625003 Tyumen, Russia.; School of Natural Sciences, University of Tyumen, 625003 Tyumen, Russia., Nosach EA; Department of Fundamental Physical and Chemical Engineering, Lomonosov Moscow State University, 119234 Moscow, Russia., Ilin EA; Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia.; N. D. Zelinsky Institute of Organic Chemistry, Leninsky prosp. 47, 119991 Moscow, Russia., Bespalov AV; Department of Chemistry and High Technologies, Kuban State University, 149 Stavropolskaya St., 350040 Krasnodar, Russia., Dallakyan OL; Computational Material Science Laboratory, Department of Physics, Yerevan State University, 0025 Yerevan, Armenia., Chamkin AA; A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, 119334 Moscow, Russia., Prolomov IV; D. Mendeleev University of Chemical Technology of Russia, 125047 Moscow, Russia.; N. D. Zelinsky Institute of Organic Chemistry, Leninsky prosp. 47, 119991 Moscow, Russia., Zaripov RA; Skolkovo Institute of Science and Technology, 121205 Moscow, Russia., Pershin AA; Samara Branch of Lebedev Physical Institute, 443011 Samara, Russia.; Department of Physics, Samara University, 443086 Samara, Russia., Protsenko BO; The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia., Rusalev YV; The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia., Oganov RA; Department of Biochemistry, Lomonosov Moscow State University, 119991 Moscow, Russia., Kovaleva DK; Department of Biochemistry, Lomonosov Moscow State University, 119991 Moscow, Russia., Mironov VA; A. M. Butlerov Chemistry Institute, Kazan Federal University, 420008 Kazan, Russia., Dotsenko VV; Department of Chemistry and High Technologies, Kuban State University, 149 Stavropolskaya St., 350040 Krasnodar, Russia.; Faculty of Chemistry and Pharmacy, North-Caucasus Federal University, 355017 Stavropol, Russia., Genaev AM; N.N. Vorozhtsov Institute of Organic Chemistry, 630090 Novosibirsk, Russia. genaev@nioch.nsc.ru., Sharapa DI; Independent researcher, Germany. gess87@mail.ru., Tikhonov DS; Independent researcher, Germany. gess87@mail.ru.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 May 08; Vol. 26 (18), pp. 13850-13861. Date of Electronic Publication: 2024 May 08.

DFT, DLPNO-CCSD(T), and NEVPT2 benchmark study of the reaction between ferrocenium and trimethylphosphine.

Autor: Chamkin AA; A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, Russia., Serkova ES; A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, Russia.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2020 Oct 30; Vol. 41 (28), pp. 2388-2397. Date of Electronic Publication: 2020 Aug 19.