Theoretical Insight on the Formation Mechanism of a Trisubstituted Derivative of Closo-Decaborate Anion [B10H7O2CCH3(NCCH3)]0

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Theoretical Insight on the Formation Mechanism of a Trisubstituted Derivative of Closo-Decaborate Anion [B10H7O2CCH3(NCCH3)]0. / Klyukin, Ilya N.; Kolbunova, Anastasia V.; Novikov, Alexander S.; Zhdanov, Andrey P.; Zhizhin, Konstantin Yu.; Kuznetsov, Nikolay T.

In: Inorganics, Vol. 11, No. 5, 201, 06.05.2023.

Research output: Contribution to journal › Article › peer-review

Author

Klyukin, Ilya N. ; Kolbunova, Anastasia V. ; Novikov, Alexander S. ; Zhdanov, Andrey P. ; Zhizhin, Konstantin Yu. ; Kuznetsov, Nikolay T. / Theoretical Insight on the Formation Mechanism of a Trisubstituted Derivative of Closo-Decaborate Anion [B10H7O2CCH3(NCCH3)]0. In: Inorganics. 2023 ; Vol. 11, No. 5.

BibTeX

@article{8c30167484fb492ca418967149532bb6,

title = "Theoretical Insight on the Formation Mechanism of a Trisubstituted Derivative of Closo-Decaborate Anion [B10H7O2CCH3(NCCH3)]0",

abstract = "A theoretical modelling of the interaction process between a protonated complex of carboxonium derivative [2,6-B10H8O2CCH3*Hfac]0 and acetonitrile molecule CH3CN was carried out. As a result of the process, a trisubstituted [B10H7O2CCH3(NCCH3)]0 derivative was formed. This reaction has an electrophile-induced nucleophilic substitution (EINS) mechanism. The main intermediates and transition states of the substitution process were established. As in the case of all previously investigated EINS processes, the key intermediate was an anion with a dihydrogen H2 fragment attached to one boron atom (B(H2) structure motif). The process of nucleophilic substitution can proceed on a different position of the cluster cage. The main potential pathways were assessed. It was established that substitution on the B4 position of the cluster cage was the most energetically favourable, and the [2,4,6-B10H7O2CCH3(NCCH3)]0 isomer was formed.",

keywords = "EINS, molecular mechanism, closo-borate anions, BORON CLUSTERS, DFT, boron clusters",

author = "Klyukin, {Ilya N.} and Kolbunova, {Anastasia V.} and Novikov, {Alexander S.} and Zhdanov, {Andrey P.} and Zhizhin, {Konstantin Yu.} and Kuznetsov, {Nikolay T.}",

note = "Klyukin, I.N.; Kolbunova, A.V.; Novikov, A.S.; Zhdanov, A.P.; Zhizhin, K.Y.; Kuznetsov, N.T. Theoretical Insight on the Formation Mechanism of a Trisubstituted Derivative of Closo-Decaborate Anion [B10H7O2CCH3(NCCH3)]0. Inorganics 2023, 11, 201. https://doi.org/10.3390/inorganics11050201",

year = "2023",

month = may,

day = "6",

doi = "10.3390/inorganics11050201",

language = "English",

volume = "11",

journal = "Inorganics",

issn = "2304-6740",

publisher = "MDPI AG",

number = "5",

}

RIS

TY - JOUR

T1 - Theoretical Insight on the Formation Mechanism of a Trisubstituted Derivative of Closo-Decaborate Anion [B10H7O2CCH3(NCCH3)]0

AU - Klyukin, Ilya N.

AU - Kolbunova, Anastasia V.

AU - Novikov, Alexander S.

AU - Zhdanov, Andrey P.

AU - Zhizhin, Konstantin Yu.

AU - Kuznetsov, Nikolay T.

N1 - Klyukin, I.N.; Kolbunova, A.V.; Novikov, A.S.; Zhdanov, A.P.; Zhizhin, K.Y.; Kuznetsov, N.T. Theoretical Insight on the Formation Mechanism of a Trisubstituted Derivative of Closo-Decaborate Anion [B10H7O2CCH3(NCCH3)]0. Inorganics 2023, 11, 201. https://doi.org/10.3390/inorganics11050201

PY - 2023/5/6

Y1 - 2023/5/6

N2 - A theoretical modelling of the interaction process between a protonated complex of carboxonium derivative [2,6-B10H8O2CCH3*Hfac]0 and acetonitrile molecule CH3CN was carried out. As a result of the process, a trisubstituted [B10H7O2CCH3(NCCH3)]0 derivative was formed. This reaction has an electrophile-induced nucleophilic substitution (EINS) mechanism. The main intermediates and transition states of the substitution process were established. As in the case of all previously investigated EINS processes, the key intermediate was an anion with a dihydrogen H2 fragment attached to one boron atom (B(H2) structure motif). The process of nucleophilic substitution can proceed on a different position of the cluster cage. The main potential pathways were assessed. It was established that substitution on the B4 position of the cluster cage was the most energetically favourable, and the [2,4,6-B10H7O2CCH3(NCCH3)]0 isomer was formed.

AB - A theoretical modelling of the interaction process between a protonated complex of carboxonium derivative [2,6-B10H8O2CCH3*Hfac]0 and acetonitrile molecule CH3CN was carried out. As a result of the process, a trisubstituted [B10H7O2CCH3(NCCH3)]0 derivative was formed. This reaction has an electrophile-induced nucleophilic substitution (EINS) mechanism. The main intermediates and transition states of the substitution process were established. As in the case of all previously investigated EINS processes, the key intermediate was an anion with a dihydrogen H2 fragment attached to one boron atom (B(H2) structure motif). The process of nucleophilic substitution can proceed on a different position of the cluster cage. The main potential pathways were assessed. It was established that substitution on the B4 position of the cluster cage was the most energetically favourable, and the [2,4,6-B10H7O2CCH3(NCCH3)]0 isomer was formed.

KW - EINS

KW - molecular mechanism

KW - closo-borate anions

KW - BORON CLUSTERS

KW - DFT

KW - boron clusters

UR - https://www.mendeley.com/catalogue/b9812c72-303e-3612-a3f8-32354e937c32/

U2 - 10.3390/inorganics11050201

DO - 10.3390/inorganics11050201

M3 - Article

VL - 11

JO - Inorganics

JF - Inorganics

SN - 2304-6740

IS - 5

M1 - 201

ER -

ID: 105136431