Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had names: a systematic look at non-covalent interactions

2017 ◽  
Vol 19 (23) ◽  
pp. 14884-14896 ◽  
Author(s):  
Anthony C. Legon
Keyword(s):  
Gas Phase ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Bonded Complexes

Tetrel, pnictogen and chalcogen-bonded complexes: old bonds but new names.

NON COVALENT INTERACTIONS IN LARGE DIAMONDOID DIMERS IN THE GAS PHASE - A MICROWAVE STUDY

2017 ◽  
Author(s):  
Cristobal Perez ◽  
Melanie Schnell ◽  
Peter Schreiner ◽  
Norbert Mitzel ◽  
Yury Vishnevskiy ◽  
...  
Keyword(s):  
Gas Phase ◽  
Non Covalent Interactions ◽  
Covalent Interactions

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.

scholarly journals Non covalent interactions stabilizing the chiral dimer of CH2ClF: a rotational study

2019 ◽  
Vol 21 (7) ◽  
pp. 3695-3700 ◽  
Author(s):  
Laura B. Favero ◽  
Assimo Maris ◽  
Sonia Melandri ◽  
Paolo Ottaviani ◽  
Walther Caminati
Keyword(s):  
Spectral Analysis ◽  
Gas Phase ◽  
Rotational Spectroscopy ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Two C–H⋯Cl–C and one C–H⋯F–C bonds stabilize (by 5.9 kJ mol−1) the dimer of chlorofluoromethane observed by rotational spectroscopy in the gas phase. The spectral analysis is complicated by the quadrupolar effects of the two nonequivalent Cl nuclei.

scholarly journals Ability of B12N12 fullerènes like nano-cage for sensing and improving the antioxidant activity of juglone and its derivative: DFT investigation

2021 ◽  
Author(s):  
Vincent de Paul Zoua ◽  
Aymard Fouegue ◽  
Désiré Mama ◽  
Julius Ghogomu ◽  
Rahman Abdoul Ntieche
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Nbo Analysis ◽  
Hydrogen Atom Transfer ◽  
Carbonyl Groups ◽  
Functional Theory ◽  
Non Covalent Interactions ◽  
A Charge ◽  
Covalent Interactions ◽  
Theoretical Results

Density functional theory (DFT) calculations were adopted in this work to investigate the ability of the B12N12 fullerene like nano-cage for sensing juglone (Jug) and one of its derivative (Jug-OH) using DFT based methods in gas phase, pentyl ethanoate (PE) and water. Results showed that B12N12 is able to adsorbed Jug preferentially by binding to one of the O-atom of its carbonyl groups. Based on NBO analysis, a charge transfer from the oxygen atoms of Jug and Jug-OH to the anti-bonding orbital of B was revealed. QTAIM analysis showed that the B12N12-Jug and B12N12-Jug-OH complexes are stabilized by a partially covalent B-O bond in addition to attractive non covalent interactions. The ability of Jug, Jug-OH as well as their complexes A and A-OH to scavenge radicals has been investigated via the usual hydrogen atom transfer (HAT) mechanism in the three media of study previously stated. Theoretical results revealed that in PE and water, the complexes are better antioxidant than Jug and Jug-OH. These results provide fundamental knowledge for the development of new antioxidant delivery careers.

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy

2014 ◽  
Vol 16 (21) ◽  
pp. 9876 ◽  
Author(s):  
R. Chaudret ◽  
B. de Courcy ◽  
J. Contreras-García ◽  
E. Gloaguen ◽  
A. Zehnacker-Rentien ◽  
...  
Keyword(s):  
Gas Phase ◽  
Electron Density ◽  
Electron Density Topology ◽  
Density Topology ◽  
Non Covalent Interactions ◽  
Gas Phase Spectroscopy ◽  
Covalent Interactions

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.

Investigation of Non-covalent Interactions of 18-Crown-6 with Amino Acids in Gas Phase by Mass Spectrometry

2018 ◽  
Vol 46 (2) ◽  
pp. 273-279 ◽  
Author(s):  
Ruo-Fei WU ◽  
Yan-Dong HUANG ◽  
Yan-Qiu CHU ◽  
Zhi-Pan LIU ◽  
Chuan-Fan DING
Keyword(s):  
Mass Spectrometry ◽  
Amino Acids ◽  
Gas Phase ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Influence of the electrostatic environment on I3-···I3- and related I–M–I···I–M–I interactions

2014 ◽  
Vol 70 (a1) ◽  
pp. C652-C652
Author(s):  
Catharine Esterhuysen ◽  
Ferdinand Groenewald ◽  
Gamra Elgadi ◽  
Jan Dillen
Keyword(s):  
Interaction Energy ◽  
Gas Phase ◽  
Cambridge Structural Database ◽  
Dft Methods ◽  
A Value ◽  
Solvent Model ◽  
Structural Database ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Metal Iodides

Non-covalent interactions in crystals are notoriously difficult to calculate accurately [1], due to the poor computational description of dispersion, which is often an important component of such interactions. This is particularly true for I3-···I3- interactions, which are observed in crystal structures despite the strong electrostatic repulsion between two negatively charged species [2]. Similarly, related metal-iodides exhibit I–M–I···I–M–I interactions. In an effort to explain this phenomenon a thorough Cambridge Structural Database (CSD) analysis and theoretical study of the triiodide ion, metal-iodides and I···I interactions within dimers of these species in a variety of environments is presented here. Optimisations in the gas phase and in an implicit polarisable continuum solvent model with several different solvents show that there is a significant dependence of the I3-···I3- interaction energy on the dielectric constant. The MP2/cc-pVTZ-pp level of theory comes closest to reproducing the I3- bondlength and the I3-···I3-intermolecular distance averages obtained from the Cambridge Structural Database (CSD). DFT methods are in general not as successful since they do not correctly model dispersion, however, the PBE method used in conjunction with Grimme's D2 dispersion correction [3] yields an interaction energy which is less than 2% from the CCSD/aug-cc-pVTZ-pp// MP2/cc-pVTZ-pp result. The Electrostatic Surface Potential (ESP) of the I3- ion in the gas phase, chloroform, ethanol, water and n-methyl-formamide-mixture can be used as a gauge of the influence of the electrostatic environment on the properties of both the I3- ion and the I3-···I3- interaction, or similarly I-M-I···I-M-I interactions. This information can then be used to extrapolate to obtain a value for the strength of the I···I inter-ion interaction energy in the solid state in a variety of complexes.

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