Mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study

The coupling reaction mechanism of 1,6-diyne with benzoquinone catalyzed by rhodium complex was studied by density functional theory (DFT) calculations. The [2 + 2 + 2] cycloaddition reaction include four main steps: oxidative cyclization, olefin insertion, σ-bond metathesis, and H-transfer, respect...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Yun, Xiao [verfasserIn] Yu, Zhangyu [verfasserIn] Liu, Tao [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	DFT Cycloaddition Chemoselectivity Electronic effect

Übergeordnetes Werk:	Enthalten in: Journal of organometallic chemistry - New York, NY [u.a.] : Elsevier, 1963, 957
Übergeordnetes Werk:	volume:957

DOI / URN:	10.1016/j.jorganchem.2021.122161

Katalog-ID:	ELV007085931

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520			\|a The coupling reaction mechanism of 1,6-diyne with benzoquinone catalyzed by rhodium complex was studied by density functional theory (DFT) calculations. The [2 + 2 + 2] cycloaddition reaction include four main steps: oxidative cyclization, olefin insertion, σ-bond metathesis, and H-transfer, respectively, which would lead to the major product naphthoquinone. The olefin insertion is the chemoselectivity-determining step and the electronic effect could account for the observed chemoselectivity. The effect of different substituents of benzoquinone on the yield was also clarified through our calculations.
650		4	\|a DFT
650		4	\|a Cycloaddition
650		4	\|a Chemoselectivity
650		4	\|a Electronic effect
700	1		\|a Yu, Zhangyu \|e verfasserin \|4 aut
700	1		\|a Liu, Tao \|e verfasserin \|4 aut
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allfields	10.1016/j.jorganchem.2021.122161 doi (DE-627)ELV007085931 (ELSEVIER)S0022-328X(21)00482-4 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Yun, Xiao verfasserin aut Mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The coupling reaction mechanism of 1,6-diyne with benzoquinone catalyzed by rhodium complex was studied by density functional theory (DFT) calculations. The [2 + 2 + 2] cycloaddition reaction include four main steps: oxidative cyclization, olefin insertion, σ-bond metathesis, and H-transfer, respectively, which would lead to the major product naphthoquinone. The olefin insertion is the chemoselectivity-determining step and the electronic effect could account for the observed chemoselectivity. The effect of different substituents of benzoquinone on the yield was also clarified through our calculations. DFT Cycloaddition Chemoselectivity Electronic effect Yu, Zhangyu verfasserin aut Liu, Tao verfasserin aut Enthalten in Journal of organometallic chemistry New York, NY [u.a.] : Elsevier, 1963 957 Online-Ressource (DE-627)302469990 (DE-600)1491530-3 (DE-576)094950318 1872-8561 nnns volume:957 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 957
spelling	10.1016/j.jorganchem.2021.122161 doi (DE-627)ELV007085931 (ELSEVIER)S0022-328X(21)00482-4 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Yun, Xiao verfasserin aut Mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The coupling reaction mechanism of 1,6-diyne with benzoquinone catalyzed by rhodium complex was studied by density functional theory (DFT) calculations. The [2 + 2 + 2] cycloaddition reaction include four main steps: oxidative cyclization, olefin insertion, σ-bond metathesis, and H-transfer, respectively, which would lead to the major product naphthoquinone. The olefin insertion is the chemoselectivity-determining step and the electronic effect could account for the observed chemoselectivity. The effect of different substituents of benzoquinone on the yield was also clarified through our calculations. DFT Cycloaddition Chemoselectivity Electronic effect Yu, Zhangyu verfasserin aut Liu, Tao verfasserin aut Enthalten in Journal of organometallic chemistry New York, NY [u.a.] : Elsevier, 1963 957 Online-Ressource (DE-627)302469990 (DE-600)1491530-3 (DE-576)094950318 1872-8561 nnns volume:957 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 957
allfields_unstemmed	10.1016/j.jorganchem.2021.122161 doi (DE-627)ELV007085931 (ELSEVIER)S0022-328X(21)00482-4 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Yun, Xiao verfasserin aut Mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The coupling reaction mechanism of 1,6-diyne with benzoquinone catalyzed by rhodium complex was studied by density functional theory (DFT) calculations. The [2 + 2 + 2] cycloaddition reaction include four main steps: oxidative cyclization, olefin insertion, σ-bond metathesis, and H-transfer, respectively, which would lead to the major product naphthoquinone. The olefin insertion is the chemoselectivity-determining step and the electronic effect could account for the observed chemoselectivity. The effect of different substituents of benzoquinone on the yield was also clarified through our calculations. DFT Cycloaddition Chemoselectivity Electronic effect Yu, Zhangyu verfasserin aut Liu, Tao verfasserin aut Enthalten in Journal of organometallic chemistry New York, NY [u.a.] : Elsevier, 1963 957 Online-Ressource (DE-627)302469990 (DE-600)1491530-3 (DE-576)094950318 1872-8561 nnns volume:957 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 957
allfieldsGer	10.1016/j.jorganchem.2021.122161 doi (DE-627)ELV007085931 (ELSEVIER)S0022-328X(21)00482-4 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Yun, Xiao verfasserin aut Mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The coupling reaction mechanism of 1,6-diyne with benzoquinone catalyzed by rhodium complex was studied by density functional theory (DFT) calculations. The [2 + 2 + 2] cycloaddition reaction include four main steps: oxidative cyclization, olefin insertion, σ-bond metathesis, and H-transfer, respectively, which would lead to the major product naphthoquinone. The olefin insertion is the chemoselectivity-determining step and the electronic effect could account for the observed chemoselectivity. The effect of different substituents of benzoquinone on the yield was also clarified through our calculations. DFT Cycloaddition Chemoselectivity Electronic effect Yu, Zhangyu verfasserin aut Liu, Tao verfasserin aut Enthalten in Journal of organometallic chemistry New York, NY [u.a.] : Elsevier, 1963 957 Online-Ressource (DE-627)302469990 (DE-600)1491530-3 (DE-576)094950318 1872-8561 nnns volume:957 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 957
allfieldsSound	10.1016/j.jorganchem.2021.122161 doi (DE-627)ELV007085931 (ELSEVIER)S0022-328X(21)00482-4 DE-627 ger DE-627 rda eng 540 DE-600 35.00 bkl Yun, Xiao verfasserin aut Mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The coupling reaction mechanism of 1,6-diyne with benzoquinone catalyzed by rhodium complex was studied by density functional theory (DFT) calculations. The [2 + 2 + 2] cycloaddition reaction include four main steps: oxidative cyclization, olefin insertion, σ-bond metathesis, and H-transfer, respectively, which would lead to the major product naphthoquinone. The olefin insertion is the chemoselectivity-determining step and the electronic effect could account for the observed chemoselectivity. The effect of different substituents of benzoquinone on the yield was also clarified through our calculations. DFT Cycloaddition Chemoselectivity Electronic effect Yu, Zhangyu verfasserin aut Liu, Tao verfasserin aut Enthalten in Journal of organometallic chemistry New York, NY [u.a.] : Elsevier, 1963 957 Online-Ressource (DE-627)302469990 (DE-600)1491530-3 (DE-576)094950318 1872-8561 nnns volume:957 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.00 Chemie: Allgemeines AR 957
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container_title	Journal of organometallic chemistry
authorswithroles_txt_mv	Yun, Xiao @@aut@@ Yu, Zhangyu @@aut@@ Liu, Tao @@aut@@
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author	Yun, Xiao
spellingShingle	Yun, Xiao ddc 540 bkl 35.00 misc DFT misc Cycloaddition misc Chemoselectivity misc Electronic effect Mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study
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topic_title	540 DE-600 35.00 bkl Mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study DFT Cycloaddition Chemoselectivity Electronic effect
topic	ddc 540 bkl 35.00 misc DFT misc Cycloaddition misc Chemoselectivity misc Electronic effect
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title	Mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study
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title_full	Mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study
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doi_str_mv	10.1016/j.jorganchem.2021.122161
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title_sort	mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: a theoretical study
title_auth	Mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study
abstract	The coupling reaction mechanism of 1,6-diyne with benzoquinone catalyzed by rhodium complex was studied by density functional theory (DFT) calculations. The [2 + 2 + 2] cycloaddition reaction include four main steps: oxidative cyclization, olefin insertion, σ-bond metathesis, and H-transfer, respectively, which would lead to the major product naphthoquinone. The olefin insertion is the chemoselectivity-determining step and the electronic effect could account for the observed chemoselectivity. The effect of different substituents of benzoquinone on the yield was also clarified through our calculations.
abstractGer	The coupling reaction mechanism of 1,6-diyne with benzoquinone catalyzed by rhodium complex was studied by density functional theory (DFT) calculations. The [2 + 2 + 2] cycloaddition reaction include four main steps: oxidative cyclization, olefin insertion, σ-bond metathesis, and H-transfer, respectively, which would lead to the major product naphthoquinone. The olefin insertion is the chemoselectivity-determining step and the electronic effect could account for the observed chemoselectivity. The effect of different substituents of benzoquinone on the yield was also clarified through our calculations.
abstract_unstemmed	The coupling reaction mechanism of 1,6-diyne with benzoquinone catalyzed by rhodium complex was studied by density functional theory (DFT) calculations. The [2 + 2 + 2] cycloaddition reaction include four main steps: oxidative cyclization, olefin insertion, σ-bond metathesis, and H-transfer, respectively, which would lead to the major product naphthoquinone. The olefin insertion is the chemoselectivity-determining step and the electronic effect could account for the observed chemoselectivity. The effect of different substituents of benzoquinone on the yield was also clarified through our calculations.
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title_short	Mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study
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doi_str	10.1016/j.jorganchem.2021.122161
up_date	2024-07-06T23:34:08.693Z
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The [2 + 2 + 2] cycloaddition reaction include four main steps: oxidative cyclization, olefin insertion, σ-bond metathesis, and H-transfer, respectively, which would lead to the major product naphthoquinone. The olefin insertion is the chemoselectivity-determining step and the electronic effect could account for the observed chemoselectivity. 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Mechanistic insight into the [2 + 2 + 2] cycloadditions between 1,6-diyne and benzoquinone catalyzed by rhodium complex: A theoretical study

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