Theoretical investigation of the molecular properties of PtBO and PdBO

Jiwon Moon; Joonghan Kim

doi:10.1016/j.comptc.2017.03.015

Theoretical investigation of the molecular properties of PtBO and PdBO

Jiwon Moon
, Joonghan Kim

Chemistry

The Catholic University of Korea

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

7 Scopus citations

Abstract

The molecular properties of the ground and low-lying excited states of PtBO and PdBO were calculated using density functional theory and high-level ab initio methods. Spin-orbit coupling was also considered to identify the true ground states of PtBO and PdBO using the state-interaction approach. PBE0 gives reasonable performances for calculating the molecular properties of PtBO and PdBO. The ground states of PtBO and PdBO are the ²Δ_5/2and ²Σ⁺_1/2states, respectively. According to the calculated results, BO has a deficient π interaction character compared with CN.

Original language	English
Pages (from-to)	23-28
Number of pages	6
Journal	Computational and Theoretical Chemistry
Volume	1108
DOIs	https://doi.org/10.1016/j.comptc.2017.03.015
State	Published - 15 May 2017

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© 2017 Elsevier B.V.

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title = "Theoretical investigation of the molecular properties of PtBO and PdBO",

abstract = "The molecular properties of the ground and low-lying excited states of PtBO and PdBO were calculated using density functional theory and high-level ab initio methods. Spin-orbit coupling was also considered to identify the true ground states of PtBO and PdBO using the state-interaction approach. PBE0 gives reasonable performances for calculating the molecular properties of PtBO and PdBO. The ground states of PtBO and PdBO are the 2Δ5/2and 2Σ+1/2states, respectively. According to the calculated results, BO has a deficient π interaction character compared with CN.",

author = "Jiwon Moon and Joonghan Kim",

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T1 - Theoretical investigation of the molecular properties of PtBO and PdBO

AU - Moon, Jiwon

AU - Kim, Joonghan

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Y1 - 2017/5/15

N2 - The molecular properties of the ground and low-lying excited states of PtBO and PdBO were calculated using density functional theory and high-level ab initio methods. Spin-orbit coupling was also considered to identify the true ground states of PtBO and PdBO using the state-interaction approach. PBE0 gives reasonable performances for calculating the molecular properties of PtBO and PdBO. The ground states of PtBO and PdBO are the 2Δ5/2and 2Σ+1/2states, respectively. According to the calculated results, BO has a deficient π interaction character compared with CN.

AB - The molecular properties of the ground and low-lying excited states of PtBO and PdBO were calculated using density functional theory and high-level ab initio methods. Spin-orbit coupling was also considered to identify the true ground states of PtBO and PdBO using the state-interaction approach. PBE0 gives reasonable performances for calculating the molecular properties of PtBO and PdBO. The ground states of PtBO and PdBO are the 2Δ5/2and 2Σ+1/2states, respectively. According to the calculated results, BO has a deficient π interaction character compared with CN.

UR - https://www.scopus.com/pages/publications/85015643313

U2 - 10.1016/j.comptc.2017.03.015

DO - 10.1016/j.comptc.2017.03.015

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AN - SCOPUS:85015643313

SN - 2210-271X

VL - 1108

SP - 23

EP - 28

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

ER -

Theoretical investigation of the molecular properties of PtBO and PdBO

Abstract

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