An ab-initio study of the C3H6HX, C2H4HX and C2H2HX hydrogen-bonded complexes with XF or CI

Lopes, Kelson C.; Pereira, Flávia S.; Ramos, Mozart N.; Araújo, Regiane C. M. U.

doi:10.1016/s1386-1425(00)00462-5

Cited by 14 publications

(2 citation statements)

References 22 publications

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“…For example, for H-bonded complexes involving acetylene and HX it is obtained an enhancement in the stretching intensities associated with chemical bonds directly involved in the H-bond formation and shifts in their vibrational frequencies [6]. Theoretical investigations using ab initio calculations have been successfully applied in order to understand the nature of the hydrogen bonding as well as changes in the structural, electronic and vibrational properties that take place in the HX and acetylene moieties after molecular complexation [7][8][9]. On the other hand, theoretical calculations have also been particularly useful to identify the new low-frequency vibrational modes that have, in general, very weak intensities.…”

Section: Introductionmentioning

confidence: 99%

A theoretical study of hydrogen complexes of the XH-π type between propyne and HF, HCL or HCN

Tavares

Silva

Lopes

et al. 2006

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Section: Introductionmentioning

confidence: 99%

A theoretical study of hydrogen complexes of the XH-π type between propyne and HF, HCL or HCN

Tavares

Silva

Lopes

et al. 2006

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…The complexes between simple unsaturated hydrocarbons and hydrogen halides have been the most thoroughly investigated XH···π complexes. The interactions between the ethene and HF, HCl molecules have been studied with Fourier transform microwave − and infrared spectroscopy, , IR matrix isolation spectroscopy, − IR cryospectroscopy, − and ab initio calculations. − These studies pointed to a T-shaped structure with hydrogen halide directed toward the π-electron system of the ethene molecule. In the complexes of ethene with OH proton donors such as water, − nitric acid, and nitrous acid the formation of the OH···π hydrogen bonds also has been demonstrated.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Bonding in Allene Complexes with Nitric and Nitrous Acids: Theoretical and Infrared Matrix Isolation Study

et al. 2004

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The complexes formed by HNO3 and the trans-HONO isomer with allene in argon matrixes have been identified and characterized by help of FTIR spectroscopy. The experimental spectra proved the formation of two types of complexes with slightly different structures for the two studied systems. The theoretical studies of the structure and spectral characteristics of the complexes formed between HNO3, trans-HONO, cis-HONO, and the allene molecule were carried out at the MP2 and DFT(B3LYP) levels of theory with the 6-311++G(2d,2p) basis set. In agreement with experimental data the calculations resulted in two stationary points (A and B) for each of the three studied systems. All complexes (A and B) are stabilized by the O−H···π bond; however, in the A complexes there exists also a weak C−H···O or C−H···N interaction. The topological analysis of the distribution of the charge density (AIM theory) confirmed the existence of a double interaction in the A complexes. According to the eight AIM-based criteria for hydrogen bonding the C−H···O, C−H···N interactions are of hydrogen-bonded nature.

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Hydrogen bonds between hydrogen fluoride and aromatic azines: An ab initio study

Rusu

Ramos

Silva

2006

Int J of Quantum Chemistry

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p) ab initio molecular orbital calculations have been employed to characterize hydrogen-bonded complexes between hydrogen fluoride as proton donor and aromatic azines (pyridine, pyrimidine, pyridazine, pyrazine, 1,3,5-triazine, and 1,2,4-triazine). Our calculations have shown that the H-bond strength in these complexes depends on both the number of nitrogen atoms as well as the position of these atoms in aromatic ring. The binding energies of azines-HF with or without BSSE and ZPE corrections decrease with the increasing number of nitrogen atoms in the ring. For example, its ⌬E BSSE,ZPE value is 40.9 kJ ⅐ mol Ϫ1 in pyridine-HF, whereas its corresponding values in pyrazine-HF and 1,3,5-triazine-HF are 34.0 kJ ⅐ mol Ϫ1 and 26.6 kJ ⅐ mol Ϫ1 , respectively. With respect to position of the nitrogen atom in the aromatic ring, the more pronounced effect is verified when it is at meta-position relative to the pyridine ring. There is a high linear correlation between the H-bond strength in these complexes and the intermolecular charge transfer using corrected Mulliken charges obtained from the charge-charge flux-overlap (CCFO) modified model for infrared intensities. Finally, our MP2/6-31ϩϩG(d,p) calculations have revealed that stronger hydrogen bonds are associated with smaller H-bond length values, larger intermolecular charge transfers and greater HOF downward stretching frequency displacements.

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An ab-initio study of the C3H6HX, C2H4HX and C2H2HX hydrogen-bonded complexes with XF or CI

Cited by 14 publications

References 22 publications

A theoretical study of hydrogen complexes of the XH-π type between propyne and HF, HCL or HCN

A theoretical study of hydrogen complexes of the XH-π type between propyne and HF, HCL or HCN

Hydrogen Bonding in Allene Complexes with Nitric and Nitrous Acids: Theoretical and Infrared Matrix Isolation Study

Hydrogen bonds between hydrogen fluoride and aromatic azines: An ab initio study

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