Theoretical study on mechanism and rate constants for BN-barrelene stepwise hydrogenation reactions

Jianguo Zhang; Shaowen Zhang; Qian Shu Li

doi:10.1016/j.theochem.2006.03.008

Theoretical study on mechanism and rate constants for BN-barrelene stepwise hydrogenation reactions

Jianguo Zhang^*, Shaowen Zhang, Qian Shu Li

^*Corresponding author for this work

Beijing Institute of Technology

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

1 Citation (Scopus)

Abstract

The potential energy surface and the kinetics for the stepwise hydrogenation reaction of BN-barrelene have been studied theoretically. The geometries of the stationary points are optimized at B3LYP/cc-pVTZ level of theory. The intrinsic reaction coordinate (IRC) curve of reactions have been calculated by using the same level. The corrected barrier at the B3LYP/cc-pVTZ+ZEP level is 43.18, 40.17 and 41.12 kcal/mol for the stepwise hydrogenation reactions of BN-barrelene, respectively. The rate constants are calculated with the conventional transition-state theory (TST) and RRKM theorey with the Eckart tunnel correction. The kinetics data indicates that BN-barrelene series compounds might be potential hydrogen-storage compounds.

Original language	English
Pages (from-to)	85-90
Number of pages	6
Journal	Journal of Molecular Structure: THEOCHEM
Volume	765
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2006.03.008
Publication status	Published - 15 Jun 2006

Keywords

BN-barrelene
Hydrogenation reaction
Kinetics
Potential energy surface
Rate constant

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10.1016/j.theochem.2006.03.008

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title = "Theoretical study on mechanism and rate constants for BN-barrelene stepwise hydrogenation reactions",

abstract = "The potential energy surface and the kinetics for the stepwise hydrogenation reaction of BN-barrelene have been studied theoretically. The geometries of the stationary points are optimized at B3LYP/cc-pVTZ level of theory. The intrinsic reaction coordinate (IRC) curve of reactions have been calculated by using the same level. The corrected barrier at the B3LYP/cc-pVTZ+ZEP level is 43.18, 40.17 and 41.12 kcal/mol for the stepwise hydrogenation reactions of BN-barrelene, respectively. The rate constants are calculated with the conventional transition-state theory (TST) and RRKM theorey with the Eckart tunnel correction. The kinetics data indicates that BN-barrelene series compounds might be potential hydrogen-storage compounds.",

keywords = "BN-barrelene, Hydrogenation reaction, Kinetics, Potential energy surface, Rate constant",

author = "Jianguo Zhang and Shaowen Zhang and Li, {Qian Shu}",

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TY - JOUR

T1 - Theoretical study on mechanism and rate constants for BN-barrelene stepwise hydrogenation reactions

AU - Zhang, Jianguo

AU - Zhang, Shaowen

AU - Li, Qian Shu

PY - 2006/6/15

Y1 - 2006/6/15

N2 - The potential energy surface and the kinetics for the stepwise hydrogenation reaction of BN-barrelene have been studied theoretically. The geometries of the stationary points are optimized at B3LYP/cc-pVTZ level of theory. The intrinsic reaction coordinate (IRC) curve of reactions have been calculated by using the same level. The corrected barrier at the B3LYP/cc-pVTZ+ZEP level is 43.18, 40.17 and 41.12 kcal/mol for the stepwise hydrogenation reactions of BN-barrelene, respectively. The rate constants are calculated with the conventional transition-state theory (TST) and RRKM theorey with the Eckart tunnel correction. The kinetics data indicates that BN-barrelene series compounds might be potential hydrogen-storage compounds.

AB - The potential energy surface and the kinetics for the stepwise hydrogenation reaction of BN-barrelene have been studied theoretically. The geometries of the stationary points are optimized at B3LYP/cc-pVTZ level of theory. The intrinsic reaction coordinate (IRC) curve of reactions have been calculated by using the same level. The corrected barrier at the B3LYP/cc-pVTZ+ZEP level is 43.18, 40.17 and 41.12 kcal/mol for the stepwise hydrogenation reactions of BN-barrelene, respectively. The rate constants are calculated with the conventional transition-state theory (TST) and RRKM theorey with the Eckart tunnel correction. The kinetics data indicates that BN-barrelene series compounds might be potential hydrogen-storage compounds.

KW - BN-barrelene

KW - Hydrogenation reaction

KW - Kinetics

KW - Potential energy surface

KW - Rate constant

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DO - 10.1016/j.theochem.2006.03.008

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SN - 0166-1280

VL - 765

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Theoretical study on mechanism and rate constants for BN-barrelene stepwise hydrogenation reactions

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Keywords

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