A theoretical study on the structures and heats of hydrogenation of the BN-analogs of barrelene

Jianguo Zhang; Shaowen Zhang; Qian Shu Li

doi:10.1016/j.cplett.2005.03.097

A theoretical study on the structures and heats of hydrogenation of the BN-analogs of barrelene

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

11 引用（Scopus）

摘要

In the present study, we have calculated the structures, energies of barrelene, the boron-nitrogen (BN) analog of barrelene and their hydrogenated products by using the B3LYP/cc-pVTZ method. The G3MP2B3 method is further employed to calculate the heats of formation and heats of hydrogenation for these species. The stepwise heats of formation of BN-barrelene are found to be much smaller than those of barrelene. The heats of hydrogenations of the second step and the third step of BN-barrelene are small. This indicates that BN-barrelene and its hydrogenated products might be potential hydrogen-storage compounds.

源语言	英语
页（从-至）	315-321
页数	7
期刊	Chemical Physics Letters
卷	407
期	4-6
DOI	https://doi.org/10.1016/j.cplett.2005.03.097
出版状态	已出版 - 27 5月 2005

访问文件

10.1016/j.cplett.2005.03.097

其它文件与链接

链接到 Scopus 的出版物

引用此

@article{4d2b63bbd456472cbe2ffd92f70fef87,

title = "A theoretical study on the structures and heats of hydrogenation of the BN-analogs of barrelene",

abstract = "In the present study, we have calculated the structures, energies of barrelene, the boron-nitrogen (BN) analog of barrelene and their hydrogenated products by using the B3LYP/cc-pVTZ method. The G3MP2B3 method is further employed to calculate the heats of formation and heats of hydrogenation for these species. The stepwise heats of formation of BN-barrelene are found to be much smaller than those of barrelene. The heats of hydrogenations of the second step and the third step of BN-barrelene are small. This indicates that BN-barrelene and its hydrogenated products might be potential hydrogen-storage compounds.",

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

year = "2005",

month = may,

day = "27",

doi = "10.1016/j.cplett.2005.03.097",

language = "English",

volume = "407",

pages = "315--321",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "4-6",

}

TY - JOUR

T1 - A theoretical study on the structures and heats of hydrogenation of the BN-analogs of barrelene

AU - Zhang, Jianguo

AU - Zhang, Shaowen

AU - Li, Qian Shu

PY - 2005/5/27

Y1 - 2005/5/27

N2 - In the present study, we have calculated the structures, energies of barrelene, the boron-nitrogen (BN) analog of barrelene and their hydrogenated products by using the B3LYP/cc-pVTZ method. The G3MP2B3 method is further employed to calculate the heats of formation and heats of hydrogenation for these species. The stepwise heats of formation of BN-barrelene are found to be much smaller than those of barrelene. The heats of hydrogenations of the second step and the third step of BN-barrelene are small. This indicates that BN-barrelene and its hydrogenated products might be potential hydrogen-storage compounds.

AB - In the present study, we have calculated the structures, energies of barrelene, the boron-nitrogen (BN) analog of barrelene and their hydrogenated products by using the B3LYP/cc-pVTZ method. The G3MP2B3 method is further employed to calculate the heats of formation and heats of hydrogenation for these species. The stepwise heats of formation of BN-barrelene are found to be much smaller than those of barrelene. The heats of hydrogenations of the second step and the third step of BN-barrelene are small. This indicates that BN-barrelene and its hydrogenated products might be potential hydrogen-storage compounds.

UR - http://www.scopus.com/inward/record.url?scp=18244394280&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2005.03.097

DO - 10.1016/j.cplett.2005.03.097

M3 - Article

AN - SCOPUS:18244394280

SN - 0009-2614

VL - 407

SP - 315

EP - 321

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

A theoretical study on the structures and heats of hydrogenation of the BN-analogs of barrelene

摘要

访问文件

其它文件与链接

指纹

引用此