Strengths of non-covalent interactions in hydrogen-bonded complexes B⋯HX and halogen-bonded complexes B⋯XY (X, Y = F, Cl): an ab initio investigation

2018 ◽  
Vol 42 (13) ◽  
pp. 10548-10554 ◽  
Author(s):  
Ibon Alkorta ◽  
Anthony Legon
Keyword(s):  
Ab Initio ◽  
Force Constants ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The intermolecular quadratic stretching force constants kcalc.σ of a series of hydrogen-bonded and halogen bonded complexes B⋯HX and B⋯XY, where B is N2, CO, HCCH, C2H4, H2S, PH3, HCN, or NH3.

scholarly journals A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

2021 ◽  
Vol 23 (12) ◽  
pp. 7271-7279
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Axially Symmetric ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Acceptor Atom ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

An ab initio investigation of some hydrogen-bonded complexes of methanethiol

2010 ◽  
Vol 976 (1-3) ◽  
pp. 115-118 ◽  
Author(s):  
Bradley C. Bricknell ◽  
Thomas A. Ford
Keyword(s):  
Ab Initio ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Synthesis, structural properties and reactivity of ruthenocene-based pincer Pd(ii) tetrahydroborate

2019 ◽  
Vol 48 (33) ◽  
pp. 12720-12729 ◽  
Author(s):  
Sergey V. Safronov ◽  
Evgenii I. Gutsul ◽  
Igor E. Golub ◽  
Fedor M. Dolgushin ◽  
Yulia V. Nelubina ◽  
...  
Keyword(s):  
Structural Properties ◽  
Crystal Packing ◽  
Non Covalent Interactions ◽  
Active Intermediates ◽  
Covalent Interactions ◽  
Bonded Complexes

Non-covalent interactions determine the structure, crystal packing and reactivity of isolated ruthenocene-based pincer Pd(ii) complexes. Bifurcate dihydrogen-bonded complexes are active intermediates of tetrahydroborate alcoholysis.

Non-covalent interactions and their impact on the complexation thermodynamics of noble gases with methanol

2020 ◽  
Vol 22 (30) ◽  
pp. 17171-17180 ◽  
Author(s):  
Lúcio Renan Vieira ◽  
Sandro Francisco de Brito ◽  
Mateus Rodrigues Barbosa ◽  
Thiago Oliveira Lopes ◽  
Daniel Francisco Scalabrini Machado ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Noble Gases ◽  
Van Der Waals ◽  
Reliable Information ◽  
Van Der Waals Complexes ◽  
Non Covalent Interactions ◽  
Energy Surfaces ◽  
Covalent Interactions

Accurate ab initio calculations provide the reliable information needed to study the potential energy surfaces that control the non-covalent interactions (NCIs) responsible for the formation of weak van der Waals complexes.

scholarly journals Non-covalent interactions of uranyl complexes: a theoretical study

2018 ◽  
Vol 20 (22) ◽  
pp. 15380-15388 ◽  
Author(s):  
James A. Platts ◽  
Robert J. Baker
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Halogen Bonding ◽  
Uranyl Complexes ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Ab initio and DFT data quantify the ability of model uranyl complexes to engage in hydrogen- and halogen-bonding, quantifying the weakness of U–Oyl as an acceptor but the strength of equatorial OH2 as a donor.

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