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^*

^*Corresponding author for this work

Beijing Institute of Technology

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

11 Citations (Scopus)

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.

Original language	English
Pages (from-to)	315-321
Number of pages	7
Journal	Chemical Physics Letters
Volume	407
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.03.097
Publication status	Published - 27 May 2005

Access to Document

10.1016/j.cplett.2005.03.097

Cite this

@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 - https://www.scopus.com/pages/publications/18244394280

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this