Functionalized corannulene cations: A detailed theoretical survey

Andrey Yu Rogachev; Alexander S. Filatov; Alexander V. Zabula; Marina A. Petrukhina

doi:10.1039/c2cp23442d

Functionalized corannulene cations: A detailed theoretical survey

Andrey Yu Rogachev
, Alexander S. Filatov
, Alexander V. Zabula
, Marina A. Petrukhina

Chemistry

University at Albany

University of Hamburg
Cornell University
SUNY Albany

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

27 Scopus citations

Abstract

The first theoretical investigation of a series of surface-decorated corannulene cations, {R-C ₂₀H ₁₀} ⁺, where R = H, CH ₃, CH ₂Cl, CHCl ₂, and CCl ₃, is accomplished. Three possible isomers of {R-C ₂₀H ₁₀} ⁺ such as hub-, rim-, and spoke-functionalized corannulene derivatives are considered and compared. The trends in their stability and transition barriers are provided. A detailed study of energetics of {R-C ₂₀H ₁₀} ⁺ is complemented by in-depth investigation of their electronic structures and aromaticity.

Original language	English
Pages (from-to)	3554-3567
Number of pages	14
Journal	Physical Chemistry Chemical Physics
Volume	14
Issue number	10
DOIs	https://doi.org/10.1039/c2cp23442d
State	Published - Mar 14 2012

Access to Document

10.1039/c2cp23442d

Cite this

@article{41445cf9a58e44ffa1a4c854b7a481d2,

title = "Functionalized corannulene cations: A detailed theoretical survey",

abstract = "The first theoretical investigation of a series of surface-decorated corannulene cations, \{R-C 20H 10\} +, where R = H, CH 3, CH 2Cl, CHCl 2, and CCl 3, is accomplished. Three possible isomers of \{R-C 20H 10\} + such as hub-, rim-, and spoke-functionalized corannulene derivatives are considered and compared. The trends in their stability and transition barriers are provided. A detailed study of energetics of \{R-C 20H 10\} + is complemented by in-depth investigation of their electronic structures and aromaticity.",

author = "Rogachev, \{Andrey Yu\} and Filatov, \{Alexander S.\} and Zabula, \{Alexander V.\} and Petrukhina, \{Marina A.\}",

year = "2012",

month = mar,

day = "14",

doi = "10.1039/c2cp23442d",

language = "English",

volume = "14",

pages = "3554--3567",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

number = "10",

}

TY - JOUR

T1 - Functionalized corannulene cations

T2 - A detailed theoretical survey

AU - Rogachev, Andrey Yu

AU - Filatov, Alexander S.

AU - Zabula, Alexander V.

AU - Petrukhina, Marina A.

PY - 2012/3/14

Y1 - 2012/3/14

N2 - The first theoretical investigation of a series of surface-decorated corannulene cations, {R-C 20H 10} +, where R = H, CH 3, CH 2Cl, CHCl 2, and CCl 3, is accomplished. Three possible isomers of {R-C 20H 10} + such as hub-, rim-, and spoke-functionalized corannulene derivatives are considered and compared. The trends in their stability and transition barriers are provided. A detailed study of energetics of {R-C 20H 10} + is complemented by in-depth investigation of their electronic structures and aromaticity.

AB - The first theoretical investigation of a series of surface-decorated corannulene cations, {R-C 20H 10} +, where R = H, CH 3, CH 2Cl, CHCl 2, and CCl 3, is accomplished. Three possible isomers of {R-C 20H 10} + such as hub-, rim-, and spoke-functionalized corannulene derivatives are considered and compared. The trends in their stability and transition barriers are provided. A detailed study of energetics of {R-C 20H 10} + is complemented by in-depth investigation of their electronic structures and aromaticity.

UR - https://www.scopus.com/pages/publications/84861175796

U2 - 10.1039/c2cp23442d

DO - 10.1039/c2cp23442d

M3 - Article

C2 - 22307218

SN - 1463-9076

VL - 14

SP - 3554

EP - 3567

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 10

ER -

Functionalized corannulene cations: A detailed theoretical survey

Abstract

Access to Document

Other files and links

Fingerprint

Cite this