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

Beletsan, Oleg B.; Gordiy, Igor; Lunkov, Sergey S.; Kalinin, Mikhail A.; Alkhimova, Larisa E.; Nosach, Egor A.; Ilin, Egor A.; Bespalov, Alexandr V.; Dallakyan, Olgert L.; Chamkin, Aleksandr A.; Prolomov, Ilya V.; Zaripov, Radion A.; Pershin, Andrey A.; Protsenko, Bogdan O.; Rusalev, Yury V.; Oganov, Ruslan A.; Kovaleva, Diana K.; Mironov, Vladimir A.; Dotsenko, Victor V.; Genaev, Alexandr M.; Sharapa, Dmitry I.; Tikhonov, Denis S.

doi:10.1039/d3cp04654k

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp04654k

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

Oleg B. Beletsan,

Igor Gordiy,

Sergey S. Lunkov

et al.

Abstract: Isocyanates play an essential role in modern manufacturing processes, especially in polyurethane production. There are numerous synthesis strategies for isocyanates both in industrial and laboratory conditions, which do not prevent...

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Assessment of the applicability of DFT methods to [Cp*Rh]‐catalyzed hydrogen evolution processes

Chamkin,

Chamkina

2024

J Comput Chem

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The present computational study provides a benchmark of density functional theory (DFT) methods in describing hydrogen evolution processes catalyzed by [Cp*Rh]‐containing organometallic complexes. A test set was composed of 26 elementary reactions featuring chemical transformations and bonding situations essential for the field, including the emerging concept of non‐innocent Cp* behavior. Reference values were obtained from a highly accurate 3/4 complete basis set and 6/7 complete PNO space extrapolated DLPNO‐CCSD(T) energies. The performance of lower‐level extrapolation procedures was also assessed. We considered 84 density functionals (DF) (including 13 generalized gradient approximations (GGA), nine meta‐GGAs, 33 hybrids, and 29 double‐hybrids) and three composite methods (HF‐3c, PBEh‐3c, and r2SCAN‐3c), combined with different types of dispersion corrections (D3(0), D3BJ, D4, and VV10). The most accurate approach is the PBE0‐DH‐D3BJ (MAD of 1.36 kcal mol−1) followed by TPSS0‐D3BJ (MAD of 1.60 kcal mol−1). Low‐cost r2SCAN‐3c composite provides a less accurate but much faster alternative (MAD of 2.39 kcal mol−1). The widely used Minnesota‐family M06‐L, M06, and M06‐2X DFs should be avoided (MADs of 3.70, 3.94, and 4.01 kcal mol−1, respectively).

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Assessment of the applicability of DFT methods to [Cp*Rh]‐catalyzed hydrogen evolution processes

Chamkin,

Chamkina

2024

J Comput Chem

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show abstract

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

Abstract: Isocyanates play an essential role in modern manufacturing processes, especially in polyurethane production. There are numerous synthesis strategies for isocyanates both in industrial and laboratory conditions, which do not prevent...

Cited by 1 publication

References 94 publications

Assessment of the applicability of DFT methods to [Cp*Rh]‐catalyzed hydrogen evolution processes

Assessment of the applicability of DFT methods to [Cp*Rh]‐catalyzed hydrogen evolution processes

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