scholarly journals Charge Displacement Analysis—A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds

Molecules ◽  
2020 ◽  
Vol 25 (2) ◽  
pp. 300 ◽  
Author(s):  
Gianluca Ciancaleoni ◽  
Francesca Nunzi ◽  
Leonardo Belpassi
Keyword(s):  
Charge Transfer ◽  
Halogen Bond ◽  
Relevant Literature ◽  
Deep Understanding ◽  
Displacement Function ◽  
Weak Hydrogen Bonds ◽  
Charge Displacement ◽  
Metal Ligand ◽  
Ligand Bond

Theoretical bonding analysis is of prime importance for the deep understanding of the various chemical interactions, covalent or not. Among the various methods that have been developed in the last decades, the analysis of the Charge Displacement function (CD) demonstrated to be useful to reveal the charge transfer effects in many contexts, from weak hydrogen bonds, to the characterization of σ hole interactions, as halogen, chalcogen and pnictogen bonding or even in the decomposition of the metal-ligand bond. Quite often, the CD analysis has also been coupled with experimental techniques, in order to give a complete description of the system under study. In this review, we focus on the use of CD analysis on halogen bonded systems, describing the most relevant literature examples about gas phase and condensed phase systems. Chemical insights will be drawn about the nature of halogen bond, its cooperativity and its influence on metal-ligand bond components.

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

2019 ◽  
Vol 21 (14) ◽  
pp. 7330-7340 ◽  
Author(s):  
Francesca Nunzi ◽  
Diego Cesario ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
Luiz F. Roncaratti ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Beam ◽  
Halogen Bond ◽  
Noble Gas ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Charge Displacement ◽  
Insight Into

A weak halogen bond, together with charge transfer from a noble gas to Cl2, characterizes the intermolecular interaction between a noble gas atom and Cl2 in a collinear configuration.

Influence of halogen bonding on gold(i)–ligand bond components and DFT characterization of a gold–iodine halogen bond

2019 ◽  
Vol 21 (36) ◽  
pp. 20478-20485 ◽  
Author(s):  
Edoardo Buttarazzi ◽  
Francesco Rosi ◽  
Gianluca Ciancaleoni
Keyword(s):  
Halogen Bond ◽  
Halogen Bonding ◽  
Ligand Bond

A gold(i) complex bearing nitrogen acyclic carbene (NAC) and selenourea (SeU) has been used to verify whether the second-sphere Se⋯I halogen bond (XB) is able to modify the Dewar–Chatt–Duncanson components of the Au–C and Au–Se bonds.

Synthesis and spectroscopic characterization of bis(trifluorophosphinyl)-gold(I) undecafluorodiantimonate(V) [Au(PF3)2][Sb2F11]

1996 ◽  
Vol 74 (11) ◽  
pp. 2392-2394 ◽  
Author(s):  
B. Bley ◽  
M. Bodenbinder ◽  
G. Balzer ◽  
H. Willner ◽  
G. Hägele ◽  
...  
Keyword(s):  
Vibrational Spectra ◽  
Spectroscopic Characterization ◽  
Spectral Simulation ◽  
Ft Ir ◽  
Complex Linear ◽  
Back Donation ◽  
Ir And Raman ◽  
Metal Ligand ◽  
Ligand Bond

The synthesis of [Au(PF3)2][Sb2F11], the first example of a linear, thermally stable metal bis(trifluorophosphine) complex is achieved by CO substitution of [Au(CO)2][Sb2F11] by PF3. The [Au(PF3)2]+ cation can also be generated by reductive phosphorylation by an excess of PF3 in fluorosulfuric acid. Spectroscopic characterization involves 19F and 31P NMR in HSO3F and SO2 solution including spectral simulation by the WIN-DAISY method and FT-IR and Raman spectra. Spectroscopic evidence suggests that the metal–ligand bond involves predominantly σ-bonding with drastically reduced π-back-donation. Key words: gold(I) complex, linear; gold(I) PF3 complex; 31P NMR; 19F NMR; vibrational spectra.

Quantum Calculation of Proton and Other Charge Transfer Steps in Voltage Sensing in the Kv1.2 Channel

2019 ◽  
Author(s):  
Alisher M Kariev ◽  
Michael Green
Keyword(s):  
Charge Transfer ◽  
Energy Charge ◽  
Quantum Calculation ◽  
Quantum Calculations ◽  
Gating Current ◽  
Transmembrane Segment ◽  
Voltage Sensing ◽  
Standard Models ◽  
Charge Displacement ◽  
Voltage Sensing Domain

Quantum calculations on 976 atoms of the voltage sensing domain of the K<sub>v</sub>1.2 channel, with protons in several positions, give energy, charge transfer, and other properties. Motion of the S4 transmembrane segment that accounts for gating current in standard models is shown not to occur; there is H<sup>+ </sup>transfer instead. The potential at which two proton positions cross in energy approximately corresponds to the gating potential for the channel. The charge displacement seems approximately correct for the gating current. Two mutations are accounted for (Y266F, R300cit, cit =citrulline). The primary conclusion is that voltage sensing depends on H<sup>+</sup> transfer, not motion of arginine charges.

New π -Donor Molecules with a Pyrazino Group and their Conducting Salts

2001 ◽  
Vol 56 (3) ◽  
pp. 297-300 ◽  
Author(s):  
G. C. Papavassiliou ◽  
Yohji Misaki ◽  
Kazuko Takahashi ◽  
Jun-ichi Yamada ◽  
G. A. Mousdis ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Cation Radical ◽  
Charge Transfer Complexes ◽  
Edge Group

Abstract The preparation and characterization of some π-donors with a pyrazine-edge-group as well as with tetrathiapentalene-, thiophene-, and dihydrobenzoselenophene-spacer-groups are de­ scribed. Some of these donors give conducting charge transfer complexes with TCNQ and/or cation radical salts with I3-, BF4-and PF6-as counter anions.

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