Organic Chemistry Frontiers, volume 10, issue 1, pages 169-180

(Pre)association as a crucial step for computational prediction and analysis of the catalytic activity of σ-hole donating organocatalysts

Denis A Polonnikov ¹

Mikhail V Ilin ¹

Yana V Safinskaya ¹

Irina S Aliyarova ¹

Alexander S. Novikov ^{1, 2}

Gertruida J. S. Venter ¹

Institute of Chemistry, Saint Petersburg State University, Universitetskaya nab. 7/9, Saint Petersburg, 199034, Russian Federation |

Peoples’ Friendship University of Russia (RUDN University), Miklukho-Maklaya St. 6, Moscow, 117198, Russian Federation |

Publication type: Journal Article

Publication date: 2023-01-01

Royal Society of Chemistry (RSC)

Journal: Organic Chemistry Frontiers

scimago Q1

SJR: 1.016

CiteScore: 7.8

Impact factor: 4.6

ISSN: 20524110, 20524129

DOI: 10.1039/D2QO01648F

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Organic Chemistry

Abstract

A suitable model for computational study giving reliable estimation of the catalytic effect of σ-hole donating organocatalysts is suggested.

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Publisher

Royal Society of Chemistry (RSC)

Journal

Organic Chemistry Frontiers

scimago Q1

SJR

1.016

CiteScore

7.8

Impact factor

4.6

ISSN

20524110 (Print)

20524129 (Electronic)

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Новая модель поможет точнее предсказывать активность катализаторов

(Pre)association as a crucial step for computational prediction and analysis of the catalytic activity of σ-hole donating organocatalysts

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