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

^*此作品的通讯作者

Beijing Institute of Technology

科研成果: 期刊稿件 › 文章 › 同行评审

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摘要

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.

源语言	英语
页（从-至）	85-90
页数	6
期刊	Journal of Molecular Structure: THEOCHEM
卷	765
期	1-3
DOI	https://doi.org/10.1016/j.theochem.2006.03.008
出版状态	已出版 - 15 6月 2006

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10.1016/j.theochem.2006.03.008

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@article{751aaa2a73e140f588e9f9afe8853943,

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}",

year = "2006",

month = jun,

day = "15",

doi = "10.1016/j.theochem.2006.03.008",

language = "English",

volume = "765",

pages = "85--90",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier B.V.",

number = "1-3",

}

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

UR - http://www.scopus.com/inward/record.url?scp=33745020925&partnerID=8YFLogxK

U2 - 10.1016/j.theochem.2006.03.008

DO - 10.1016/j.theochem.2006.03.008

M3 - Article

AN - SCOPUS:33745020925

SN - 0166-1280

VL - 765

SP - 85

EP - 90

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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