Acetone n-radical cation conformational preference and torsional barrier

Vojislava Pophristic; Lionel Goodman; Leonid Gorb; Jerzy Leszczynski

doi:10.1063/1.1463438

Acetone n-radical cation conformational preference and torsional barrier

Vojislava Pophristic
, Lionel Goodman
, Leonid Gorb
, Jerzy Leszczynski

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

10 Scopus citations

Abstract

Ab initio calculations on the acetone n-radical cation conformational preference and torsional barrier were carried out. The calculations were performed using a series of People Gaussian basis sets ranging from 6-31G(d,p) to 6-311 ++ G(3df, 2p). Overall, though-provoking results on both the conformer preference and on the hindering potential for methyl group rotation in cations were obtained.

Original language	English (US)
Pages (from-to)	7049-7056
Number of pages	8
Journal	Journal of Chemical Physics
Volume	116
Issue number	16
DOIs	https://doi.org/10.1063/1.1463438
State	Published - Apr 22 2002
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1463438

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title = "Acetone n-radical cation conformational preference and torsional barrier",

abstract = "Ab initio calculations on the acetone n-radical cation conformational preference and torsional barrier were carried out. The calculations were performed using a series of People Gaussian basis sets ranging from 6-31G(d,p) to 6-311 ++ G(3df, 2p). Overall, though-provoking results on both the conformer preference and on the hindering potential for methyl group rotation in cations were obtained.",

author = "Vojislava Pophristic and Lionel Goodman and Leonid Gorb and Jerzy Leszczynski",

year = "2002",

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doi = "10.1063/1.1463438",

language = "English (US)",

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publisher = "American Institute of Physics",

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T1 - Acetone n-radical cation conformational preference and torsional barrier

AU - Pophristic, Vojislava

AU - Goodman, Lionel

AU - Gorb, Leonid

AU - Leszczynski, Jerzy

PY - 2002/4/22

Y1 - 2002/4/22

N2 - Ab initio calculations on the acetone n-radical cation conformational preference and torsional barrier were carried out. The calculations were performed using a series of People Gaussian basis sets ranging from 6-31G(d,p) to 6-311 ++ G(3df, 2p). Overall, though-provoking results on both the conformer preference and on the hindering potential for methyl group rotation in cations were obtained.

AB - Ab initio calculations on the acetone n-radical cation conformational preference and torsional barrier were carried out. The calculations were performed using a series of People Gaussian basis sets ranging from 6-31G(d,p) to 6-311 ++ G(3df, 2p). Overall, though-provoking results on both the conformer preference and on the hindering potential for methyl group rotation in cations were obtained.

UR - https://www.scopus.com/pages/publications/0037156113

UR - https://www.scopus.com/pages/publications/0037156113#tab=citedBy

U2 - 10.1063/1.1463438

DO - 10.1063/1.1463438

M3 - Article

AN - SCOPUS:0037156113

SN - 0021-9606

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SP - 7049

EP - 7056

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 16

ER -

Acetone n-radical cation conformational preference and torsional barrier

Abstract

All Science Journal Classification (ASJC) codes

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