Gas-phase spectroscopy and the properties of hydrogen-bonded dimers. HCN.cntdot..cntdot..cntdot.HF as the spectroscopic prototype

Legon, A. C.; Millen, D. J.

doi:10.1021/cr00073a007

Cited by 286 publications

(82 citation statements)

References 37 publications

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“…It proved to be a challenging field, experimentally because these weakly bound species are difficult to produce with sufficient density, and theoretically because these complexes show large amplitude motions. This field remained active [6][7][8][9][10][11], with recently renewed interest due to more stringent potential astrophysical and planetary relevance [12][13][14][15][16]. In the overtone vibrational range all previously highlighted challenges are magnified and therefore only few experimental studies were reported in the literature, such as of HF-Ar [17,18], (HF) 2 [19][20][21][22], (HCN) 2 [23], (H 2 O) 2 [24], (N 2 O) 2 [25], C 6 H 6 -Ar [26], OH-Ar [27], N 2 -HF [28], OC-HF [29] and H 2 -Ar [30].…”

Section: Introductionmentioning

confidence: 99%

Experimental 2CH excitation in acetylene-containing van der Waals complexes

et al. 2012

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Section: Introductionmentioning

confidence: 99%

Experimental 2CH excitation in acetylene-containing van der Waals complexes

et al. 2012

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“…method is superior to some conventional models (21)(22)(23)). In the above method using the Laplacian ~~~( r ) , no models are employed and no parameters are used, as it is determined by the electron density, for predicting chemical behaviour of hydrogen-bonded complexes.…”

Section: Methodsmentioning

confidence: 92%

A theoretical study of some hydrogen-bonded complexes using the theory of atoms in molecules

Tang¹,

Cui²

1996

Can. J. Chem.

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a-Type hydrogen-bonded complexes consisting of hydrogen halide HX (X = Cl, F) and the carbonxarbon triple or double bond of vinyl acetylene (1-buten-3-yne, HC--C- CH=CH,) have been studied. The vinyl acetylene molecule contains two possible a-bonding sites (C* and C=C). It offers three possible structures of C4H,...HX that comprise two T-type bonds to C=C (endo and exo approaches) and one T-type bond to C% (perpendicular approach). The optimized geometries and the hydrogen-bond stabilization energies, based on MP2(FULL)/6-31 l++G(d,p)//6-3 lG(d,p) calculations, indicate that the a-type hydrogen bond to a C=C triple bond leads to a more stable complex than for an analogous bond to C=C. The calculated global minima for the complexes with HF and HC1 correspond to the H-X moiety lying along a bisector of the C=C triple bond in the endo approach, predictions that are in good agreement with the reported FTMS results. The topological properties of the electron density distributions of these two systems have been analyzed in terms of the theory of atoms in molecules. The nature of a-type hydrogen bonds has also been discussed using the Laplacian of the electron density, VZp. The complexes C,H,...HX and C,H4-,HX as well as the hydrogen-bonded complex consisting of 2-butyne (CH,-CS-CH,) and HC1 were also studied for comparison.Key words: ab initio calculation, hydrogen bonding, topological analysis of electron density, vinyl acetylene, 2-butyne. Les minima globaux calcults pour les complexes avec HF et HC1 suggbrent que, dans l'approche endo, la portion H-X se trouve sur une bissectrice de la liaison triple C s C , une prediction qui est en bon accord avec les r6sultats de FTMS dtjB rapportts. On a analyst les proprittks topologiques des distributions de densitt tlectronique de ces deux systbmes en termes de la thtorie des atomes dans les moltcules. On a discutt de la nature des liaisons hydrogbnes de type a en faisant appel au laplacien de la densitt tlectronique, VZp. De plus, pour fins de comparaison, on a ttudit les complexes C,H,-.HX et CZH4.-HX ainsi que le complexe B liaison hydrogbne form6 entre le but-2-yne (CH,-Cs-CH,) et le HC1.Mots clks : calculs ab initio, liaison hydrogbne, analyse topologique de la densitt tlectronique, vinylacktylbne, but-2-yne.[Traduit par la rkdaction]

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“…They are obtained, through simple models, from the rotational constants, centrifugal distortion constants and Cl nuclear quadrupole coupling constants, respectively. Details of the routes from spectroscopic constants to molecular properties are discussed elsewhere; [1,3,10,11] only the results will be considered here.…”

Section: Discussionmentioning

confidence: 99%