Quantum chemical study of molecular ion complexes with hydrogen bonds (Review)

Voityuk, Alexander A.; Bliznyuk, Andrey A.

doi:10.1007/bf00745613

Cited by 1 publication

(1 citation statement)

References 131 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In other words, the interaction model is symbolized by X-HÁ Á ÁY with X and Y having been established to be N, O, and F, [137][138][139] in spite of some other elements that are also able to interact with proton donors. 140,141 Undoubtedly, that the hydrogen bond represents the most traditional noncovalent interaction profile ever seen, [142][143][144][145][146][147][148] but the property of proton donors (H +d ) for binding with charge density sites, [149][150][151] such as lone electron pairs, [152][153][154][155][156][157] p or pseudo-p bonds, [158][159][160][161] surely is the guideline attributed to the elucidation of intermolecular interactions. [162][163][164][165][166][167][168][169][170][171][172][173][174][175] Some time ago, the Crabtree research group 176,177 discovered a remarkable intermolecular interaction type.…”

Section: Introductionmentioning

confidence: 99%

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Oliveira

2013

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

In this paper, the intermolecular structural study asserted by the vibrational analysis in the stretch frequencies of hydrogen bonds (π···H) and dihydrogen bonds (H(-δ)···H(+δ)) have definitively been revisited by means of calculations carried out by Density Functional Theory (DFT) and topological parameters derived from the classic treatise of the Quantum Theory of Atoms in Molecules (QTAIM). As a matter of fact the π···H hydrogen bond is formed between the hydrofluoric acid and the C≡C bond of the acetylene, but the QTAIM calculations revealed a distortion in this interaction due to the formation of the ternary complex C(2)H(2)···2(HF). Although the π bonds of ethylene (C(2)H(4)), propylene (C(2)H(3)(CH(3))), and t-butylene (C(2)H(2)(CH(3))(2)) are considered proton acceptors, two hydrogen-bond types--π···H and C···H--can be observed. Over and above the analysis of the π hydrogen bonds, theoretical arguments also were used to discuss the red-shifts in the stretch frequencies of the binary dihydrogen complexes formed by BeH(2)···HX with X = F, Cl, CN, and CCH. Although a vibrational blue-shift in the stretch frequency of the H-C bond of HCF(3) due to the formation of the BeH(2)···HCF(3) dihydrogen complex was obtained, unmistakable red-shifts were detected in LiH···HCF(3), MgH(2)···HCF(3), and NaH···HCF(3). Moreover, the alkali-halogen bonds were identified in relation to the formation of the trimolecular systems NaH···2(HCF(3)) and NaH···2(HCCl(3)). At last, theoretical calculations and QTAIM molecular integrations were used to study a novel class of dihydrogen-bonded complexes (mC(2)H(5)(+)···nMgH(2) with m = 1 or 2 and n = 1 or 2) based in the insight that MgH(2) can bind with the non-localized hydrogen H(+δ) of the ethyl cation (C(2)H(5)(+)). In an overview, QTAIM calculations were applied to evaluate the molecular topography, charge density, as well as to interpret the shifted frequencies either to red or blue caused by the formation of the hydrogen bonds and dihydrogen bonds.

show abstract

Section: Introductionmentioning

confidence: 99%

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Oliveira

2013

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

Quantum chemical study of molecular ion complexes with hydrogen bonds (Review)

Cited by 1 publication

References 131 publications

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Contact Info

Product

Resources

About

Quantum chemical study of molecular ion complexes with hydrogen bonds (Review)

Cited by 1 publication

References 131 publications

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H−δ⋯H+δdihydrogen bonds

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H−δ⋯H+δdihydrogen bonds

Contact Info

Product

Resources

About

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds