Inverse Hydrogen-Bonded Complexes

Rozas, Isabel; Alkorta, Ibón; Elguero, José

doi:10.1021/jp963943k

Cited by 107 publications

(103 citation statements)

References 49 publications

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“…This table contains the corresponding binding energies D e , (i.e., the interaction energies corrected for BSSE), the harmonic zero-point vibrational energies DZPV, and the dissociation energies D 0 , which include both: BSSE and the zero-point corrections. They are in agreement with corresponding data presented by Rozas et al [5]. The interaction energy in the linear complexes is typical for hydrogen bond.…”

Section: Supermolecular Resultssupporting

confidence: 93%

“…electropositive centers can provide a formation of HB with non-hydrogen, usually the alkaline atoms [5]. In general, conventional hydrogen-bond X-H moiety is define by X, which is more electronegative than H (i.e., O-H Á Á Á B, N-H Á Á Á B), while proton acceptor part B posses, for instant, electron pairs, as N, O, or F atoms.…”

Section: Introductionmentioning

confidence: 99%

“…In general, conventional hydrogen-bond X-H moiety is define by X, which is more electronegative than H (i.e., O-H Á Á Á B, N-H Á Á Á B), while proton acceptor part B posses, for instant, electron pairs, as N, O, or F atoms. To study InHB nonconventional hydrogen bond we chose the molecule BeH 2 as an electron donor (with heavy electron-deficient atom), while LiH or LiF played a role of electron acceptor molecules [5]. The transfer of charge is thus in the same direction as the proton flow (i.e., from X-H to Y); therefore this interaction was called ''inverse,'' contrary to the conventional hydrogen bond (where transfer of charges is from the moiety Y to X-H moiety) [5,6].…”

Section: Introductionmentioning

confidence: 99%

“…Such bonds normally have energy of -5 to -10 kcal mol -1 . In contrary to a huge number of papers subjected on the conventional hydrogen bonds, there are hardly few papers on the inverse ones, and they provide mainly information based on the Bader analysis of electron density, the Atoms in Molecules approach (AIM) [5,6]. This paper is, to the best of authors' knowledge, the first presenting the analysis of the inverse hydrogen bonds given by the Symmetry-Adapted Perturbation Theory (SAPT), which is the powerful tool to look into the nature of the intermolecular interaction [7].…”

Section: Introductionmentioning

confidence: 99%

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Inverse hydrogen bond: theoretical investigation on the nature of interaction and spectroscopic properties

Ilnicka

Sadlej

2012

Struct Chem

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A computational investigation was carried out to characterize the inverse (hydride) hydrogen bond in model complexes. Properties such as molecular structures and energetics have been studied by supermolecular MP2 approach. We focus on vibrational spectra, NMR shielding, and spin-spin coupling constants-signals that reflect the electronic structures of the compounds. The bonding in these complexes has been analyzed for a first time by SymmetryAdapted Perturbation Theory to provide the intricate insight into the nature of the interaction. The cyclic complexes, which have multiple interaction, are stable due to strong redistribution of electron density upon the complexation and differ from the linear ones by the induction energy as the most important term exceeding the electrostatic term. The linear complexes, which represent the inverse hydrogen bond, are characterized by much stronger induction than dispersion energy, contrary to the conventional hydrogen bonds, where these two terms happen to be of nearly equal magnitude. This result is the most noticeable difference between inverse and conventional hydrogen bonds.

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Section: Supermolecular Resultssupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Inverse hydrogen bond: theoretical investigation on the nature of interaction and spectroscopic properties

Ilnicka

Sadlej

2012

Struct Chem

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“…Rozas 等 [2] 在 1997 年和 1998 年相继发现了反氢键和三中心分叉氢键 [3] , 2000 年 Hobza 等 H-Y [6] . 同一个复合物中, 有时候可以形成两种弱相互作用类型, 如 2009 年袁等 [7] 优化了 CH 3 …”

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Theoretical Investigation on Weak Interactions of HXeBr with Benzene and Its Derivatives

Qing¹,

Boyu²,

Wang³

et al. 2016

Acta Chim. Sinica

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Geometries of complexes HXeBr…C 6 H 5 X (X＝H, CH 3 , NH 2 , N(CH 3 ) 2 , NHCH 3 , OH, OCH 3 , CN, F, Cl, Br, I, COOH, SO 3 H, CF 3 ) and its monomers are optimized with MP2/aug-cc-pVDZ (aug-cc-pVDZ-PP for Xe and I). The aug-cc-pVDZ-PP is a small core pseudopotential basis set. It ignores 28 electrons for Xe and I atoms. Two types of weak interactions, π…H bond and bifurcated hydrogen bonds, are analyzed in detail. The effects of substituting group of the benzene ring on the weak interaction energies are investigated. Their effects on π…H bond are different from that on bifurcated hydrogen bonds. As for the complexes with π…H bond, electron withdrawing groups reduce the interaction energies while electron donating groups increase the interaction energies. However, for the complexes with bifurcated hydrogen bonds, electron withdrawing groups increase the interaction energies while electron-donating groups decrease the interaction energies. The effects of substituting groups on geometrical parameters of HXeBr are also analyzed. As for 14 complexes of HXeBr… C 6 H 5 X with bifurcated hydrogen bonds, it is found that their weak interaction energies have very good linear relationships with dipole moments of C 6 H 5 X, bond length changes of Xe-Br and H-Xe bonds, vibrational frequency changes of H-Xe bonds, and the sum of two interpenetration distances of Van der Waals surfaces of bromine and two hydrogen atoms which are connected to the bromine atom by hydrogen bonds. It is also found that the weak interaction energies of 14 complexes above have very good linear relationships with the sum of electron densities (), the sum of  2  and the sum of electrostatic potentials at two critical points of bifurcated hydrogen bonds, and with the electron density,  2  and the electrostatic potential at the ring critical point which is inside a ring formed by the bifurcated hydrogen bonds and two carbon atoms of the benzene ring. As for the complexes with bifurcated hydrogen bonds, the weak interaction energies between the monomers can be understood approximately as dipole-dipole interaction.

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Molecular Complexes: Perturbations of Vibrational Spectra

Ford

1998

Encyclopedia of Computational Chemistry

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The structures, interaction energies, and vibrational spectra of a series of molecular complexes containing boron trifluoride as the electron acceptor and a variety of oxygen, nitrogen, sulfur, and halogen bases as the electron donors have been computed. The effects of the molecular interactions on the vibrational properties of the boron trifluoride species have been studied, and the degree of perturbation has been correlated with some of the properties of the bases.

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Inverse Hydrogen-Bonded Complexes

Cited by 107 publications

References 49 publications

Inverse hydrogen bond: theoretical investigation on the nature of interaction and spectroscopic properties

Inverse hydrogen bond: theoretical investigation on the nature of interaction and spectroscopic properties

Theoretical Investigation on Weak Interactions of HXeBr with Benzene and Its Derivatives

Molecular Complexes: Perturbations of Vibrational Spectra

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