Regioselectivity of third-row maingroup dicarbides, C2X (X = K-Br) for CO interaction: Fukui function and topological analyses

Saroj K. Parida; Sridhar Sahu; Sagar Sharma; Ren Mao; Meirav Pevsner-Fischer; Shomron Ben-horin; Eran Elinav; Zhirong Zeng; Baili Chen; Yao He; Andy Peng Xiang; Minhu Chen

doi:10.1016/j.cplett.2016.06.053

Regioselectivity of third-row maingroup dicarbides, C₂X (X = K-Br) for CO interaction: Fukui function and topological analyses

Saroj K. Parida, Sridhar Sahu, Sagar Sharma, Ren Mao, Meirav Pevsner-Fischer, Shomron Ben-horin, Eran Elinav, Zhirong Zeng, Baili Chen, Yao He, Andy Peng Xiang, Minhu Chen

Weizmann Institute of Science

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

Abstract

In this work, we present our calculations, based on density functional theory (DFT) to explore chemical reactivity of C₂X (X = K-Br) towards CO molecule. Computed condensed Fukui function (f^-)> reveals the carbon atom of C₂X (X = K-Br) to be the most active site for the CO interaction. This fact is also confirmed by the comparatively lesser average local ionization energy (I(r)¯) for the active carbon atom. Bader's topological parameters such as electron density ρ > 0.30 a.u. with negative ∇²ρ and H_BCP (total energy density) at the bond BCP of the carbon atoms of both C₂X (X = K-Br) and CO infers the CO interaction in all the cases to be of shared-kind.

Original language	English
Pages (from-to)	216-220
Number of pages	5
Journal	Chemical Physics Letters
Volume	659
DOIs	https://doi.org/10.1016/j.cplett.2016.06.053
State	Published - 16 Aug 2016

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2016.06.053

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@article{e1537a7044b744c5b7e14d35ac2166dc,

title = "Regioselectivity of third-row maingroup dicarbides, C2X (X = K-Br) for CO interaction: Fukui function and topological analyses",

abstract = "In this work, we present our calculations, based on density functional theory (DFT) to explore chemical reactivity of C2X (X = K-Br) towards CO molecule. Computed condensed Fukui function (f-)> reveals the carbon atom of C2X (X = K-Br) to be the most active site for the CO interaction. This fact is also confirmed by the comparatively lesser average local ionization energy (I(r)¯) for the active carbon atom. Bader's topological parameters such as electron density ρ > 0.30 a.u. with negative ∇2ρ and HBCP (total energy density) at the bond BCP of the carbon atoms of both C2X (X = K-Br) and CO infers the CO interaction in all the cases to be of shared-kind.",

author = "Parida, {Saroj K.} and Sridhar Sahu and Sagar Sharma and Ren Mao and Meirav Pevsner-Fischer and Shomron Ben-horin and Eran Elinav and Zhirong Zeng and Baili Chen and Yao He and Xiang, {Andy Peng} and Minhu Chen",

note = "Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",

year = "2016",

month = aug,

day = "16",

doi = "10.1016/j.cplett.2016.06.053",

language = "الإنجليزيّة",

volume = "659",

pages = "216--220",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Regioselectivity of third-row maingroup dicarbides, C2X (X = K-Br) for CO interaction

T2 - Fukui function and topological analyses

AU - Parida, Saroj K.

AU - Sahu, Sridhar

AU - Sharma, Sagar

AU - Mao, Ren

AU - Pevsner-Fischer, Meirav

AU - Ben-horin, Shomron

AU - Elinav, Eran

AU - Zeng, Zhirong

AU - Chen, Baili

AU - He, Yao

AU - Xiang, Andy Peng

AU - Chen, Minhu

PY - 2016/8/16

Y1 - 2016/8/16

N2 - In this work, we present our calculations, based on density functional theory (DFT) to explore chemical reactivity of C2X (X = K-Br) towards CO molecule. Computed condensed Fukui function (f-)> reveals the carbon atom of C2X (X = K-Br) to be the most active site for the CO interaction. This fact is also confirmed by the comparatively lesser average local ionization energy (I(r)¯) for the active carbon atom. Bader's topological parameters such as electron density ρ > 0.30 a.u. with negative ∇2ρ and HBCP (total energy density) at the bond BCP of the carbon atoms of both C2X (X = K-Br) and CO infers the CO interaction in all the cases to be of shared-kind.

AB - In this work, we present our calculations, based on density functional theory (DFT) to explore chemical reactivity of C2X (X = K-Br) towards CO molecule. Computed condensed Fukui function (f-)> reveals the carbon atom of C2X (X = K-Br) to be the most active site for the CO interaction. This fact is also confirmed by the comparatively lesser average local ionization energy (I(r)¯) for the active carbon atom. Bader's topological parameters such as electron density ρ > 0.30 a.u. with negative ∇2ρ and HBCP (total energy density) at the bond BCP of the carbon atoms of both C2X (X = K-Br) and CO infers the CO interaction in all the cases to be of shared-kind.

UR - http://www.scopus.com/inward/record.url?scp=84978698067&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2016.06.053

DO - 10.1016/j.cplett.2016.06.053

M3 - مقالة

SN - 0009-2614

VL - 659

SP - 216

EP - 220

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Regioselectivity of third-row maingroup dicarbides, C₂X (X = K-Br) for CO interaction: Fukui function and topological analyses

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