A Computational Study of the Mechanism of Addition of Singlet Carbene Analogues to 1,3-Butadiene to Form 1,1-Dimethylmetallacyclopent-3-enes [MMe2C4H6, M = Si, Ge, Sn] and Their Reverse Retro-addition Reactions
Тип публикации: Journal Article
Дата публикации: 2009-09-10
scimago Q2
wos Q1
БС1
SJR: 0.676
CiteScore: 5.1
Impact factor: 2.9
ISSN: 02767333, 15206041
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Краткое описание
B3LYP, MPW1K, and CCSD(T) electronic structure calculations were employed to investigate the mechanisms for the addition of singlet carbene analogues dimethylsilylene, Me2Si:, dimethylgermylene, Me2Ge:, and dimethylstannylene, Me2Sn:, to 1,3-butadiene to form 1,1-dimethylmetallacyclopent-3-enes and their reverse retro-addition reactions. The calculations suggest that silylenes and germylenes add to 1,3-butadiene to form the 1,2-adduct, vinylmetalliranes, and the 1,4-adduct, metallacyclopent-3-enes, via 1,2-addition and concerted 1,4-addition processes, respectively, while stannylenes add exclusively to form the 1,4-adduct. Our calculations also predict that direct rearrangements of vinylmetalliranes make minimal contribution to the formation of the 1,4-adducts since the retro-addition reactions of the metallylenes followed by 1,4-addition are much faster than the rearrangement reactions of vinylmetalliranes to form metallacyclopent-3-enes.
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Nag M., Gaspar P. P. A Computational Study of the Mechanism of Addition of Singlet Carbene Analogues to 1,3-Butadiene to Form 1,1-Dimethylmetallacyclopent-3-enes [MMe2C4H6, M = Si, Ge, Sn] and Their Reverse Retro-addition Reactions // Organometallics. 2009. Vol. 28. No. 19. pp. 5612-5622.
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Nag M., Gaspar P. P. A Computational Study of the Mechanism of Addition of Singlet Carbene Analogues to 1,3-Butadiene to Form 1,1-Dimethylmetallacyclopent-3-enes [MMe2C4H6, M = Si, Ge, Sn] and Their Reverse Retro-addition Reactions // Organometallics. 2009. Vol. 28. No. 19. pp. 5612-5622.
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TY - JOUR
DO - 10.1021/om900369e
UR - https://doi.org/10.1021/om900369e
TI - A Computational Study of the Mechanism of Addition of Singlet Carbene Analogues to 1,3-Butadiene to Form 1,1-Dimethylmetallacyclopent-3-enes [MMe2C4H6, M = Si, Ge, Sn] and Their Reverse Retro-addition Reactions
T2 - Organometallics
AU - Nag, Mrinmoy
AU - Gaspar, Peter P.
PY - 2009
DA - 2009/09/10
PB - American Chemical Society (ACS)
SP - 5612-5622
IS - 19
VL - 28
SN - 0276-7333
SN - 1520-6041
ER -
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@article{2009_Nag,
author = {Mrinmoy Nag and Peter P. Gaspar},
title = {A Computational Study of the Mechanism of Addition of Singlet Carbene Analogues to 1,3-Butadiene to Form 1,1-Dimethylmetallacyclopent-3-enes [MMe2C4H6, M = Si, Ge, Sn] and Their Reverse Retro-addition Reactions},
journal = {Organometallics},
year = {2009},
volume = {28},
publisher = {American Chemical Society (ACS)},
month = {sep},
url = {https://doi.org/10.1021/om900369e},
number = {19},
pages = {5612--5622},
doi = {10.1021/om900369e}
}
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Nag, Mrinmoy, and Peter P. Gaspar. “A Computational Study of the Mechanism of Addition of Singlet Carbene Analogues to 1,3-Butadiene to Form 1,1-Dimethylmetallacyclopent-3-enes [MMe2C4H6, M = Si, Ge, Sn] and Their Reverse Retro-addition Reactions.” Organometallics, vol. 28, no. 19, Sep. 2009, pp. 5612-5622. https://doi.org/10.1021/om900369e.