A theoretical study of the C-H···N hydrogen bond in the methane- ammonia complex

Ning-Bew Wong; Yu-San Cheung; D. Y. Wu; Y. Ren; X. Wang; A. M. Tian; Wai-Kee Li

doi:10.1016/S0166-1280(99)00386-3

A theoretical study of the C-H···N hydrogen bond in the methane- ammonia complex

Ning-Bew Wong
, Yu-San Cheung
, D. Y. Wu
, Y. Ren
, X. Wang
, A. M. Tian
, Wai-Kee Li

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

31 Citations (Scopus)

Abstract

The C-H···N hydrogen bond in the methane-ammonia complex is studied by determining its bond dissociation energy (BDE) and the n(N) → σ*(C-H) interaction. At the MP2(Full)/6-311 + +G(3df,2p) level of theory with basis set superposition error (BSSE) correction, the BDE was determined to be 2.5 kJ mol^-1 · The n(N) → σ*(C-H) interaction at this level of theory was found to be 3.7 kJ mol^-1 by natural bond orbital (NBO) analysis. It was also found that the NBO values are in general higher than the BDE values with BSSE correction when they are compared at the same level of theory. (C) 2000 Elsevier Science B.V.

Original language	English
Pages (from-to)	153-156
Journal	Journal of Molecular Structure: THEOCHEM
Volume	507
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(99)00386-3
Publication status	Published - 24 Jul 2000

Bibliographical note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Funding

The authors from Sichuan University thank the support from the National Natural Science Foundation, China. NBW is grateful to the City University of Hong Kong for the award of a Strategic Grant (account number 7000939). WKL acknowledges the support of a Direct Grant (account number 2060146) from the Chinese University of Hong Kong.

Research Keywords

Bond dissociation energy
Hydrogen bond
Methane-ammonia complex

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title = "A theoretical study of the C-H···N hydrogen bond in the methane- ammonia complex",

abstract = "The C-H···N hydrogen bond in the methane-ammonia complex is studied by determining its bond dissociation energy (BDE) and the n(N) → σ*(C-H) interaction. At the MP2(Full)/6-311 + +G(3df,2p) level of theory with basis set superposition error (BSSE) correction, the BDE was determined to be 2.5 kJ mol-1 · The n(N) → σ*(C-H) interaction at this level of theory was found to be 3.7 kJ mol-1 by natural bond orbital (NBO) analysis. It was also found that the NBO values are in general higher than the BDE values with BSSE correction when they are compared at the same level of theory. (C) 2000 Elsevier Science B.V.",

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T1 - A theoretical study of the C-H···N hydrogen bond in the methane- ammonia complex

AU - Wong, Ning-Bew

AU - Cheung, Yu-San

AU - Wu, D. Y.

AU - Ren, Y.

AU - Wang, X.

AU - Tian, A. M.

AU - Li, Wai-Kee

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2000/7/24

Y1 - 2000/7/24

N2 - The C-H···N hydrogen bond in the methane-ammonia complex is studied by determining its bond dissociation energy (BDE) and the n(N) → σ*(C-H) interaction. At the MP2(Full)/6-311 + +G(3df,2p) level of theory with basis set superposition error (BSSE) correction, the BDE was determined to be 2.5 kJ mol-1 · The n(N) → σ*(C-H) interaction at this level of theory was found to be 3.7 kJ mol-1 by natural bond orbital (NBO) analysis. It was also found that the NBO values are in general higher than the BDE values with BSSE correction when they are compared at the same level of theory. (C) 2000 Elsevier Science B.V.

AB - The C-H···N hydrogen bond in the methane-ammonia complex is studied by determining its bond dissociation energy (BDE) and the n(N) → σ*(C-H) interaction. At the MP2(Full)/6-311 + +G(3df,2p) level of theory with basis set superposition error (BSSE) correction, the BDE was determined to be 2.5 kJ mol-1 · The n(N) → σ*(C-H) interaction at this level of theory was found to be 3.7 kJ mol-1 by natural bond orbital (NBO) analysis. It was also found that the NBO values are in general higher than the BDE values with BSSE correction when they are compared at the same level of theory. (C) 2000 Elsevier Science B.V.

KW - Bond dissociation energy

KW - Hydrogen bond

KW - Methane-ammonia complex

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DO - 10.1016/S0166-1280(99)00386-3

M3 - RGC 21 - Publication in refereed journal

SN - 0166-1280

VL - 507

SP - 153

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

A theoretical study of the C-H···N hydrogen bond in the methane- ammonia complex

Abstract

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