Ab Initio Study of the Complexes of Halogen-Containing Molecules RX (X=Cl, Br, and I) and NH3: Towards Understanding the Nature of Halogen Bonding and the Electron-Accepting Propensities of Covalently Bonded Halogen Atoms

2005 ◽  
Vol 11 (2) ◽  
pp. 740-751 ◽  
Author(s):  
Jian-Wei Zou ◽  
Yong-Jun Jiang ◽  
Ming Guo ◽  
Gui-Xiang Hu ◽  
Bing Zhang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Halogen Bonding ◽  
Ab Initio Study ◽  
Halogen Atoms ◽  
Covalently Bonded

Substituent effects in halogen bonding complexes between aromatic donors and acceptors: a comprehensive ab initio study

2011 ◽  
Vol 13 (45) ◽  
pp. 20371 ◽  
Author(s):  
Antonio Bauzá ◽  
David Quiñonero ◽  
Antonio Frontera ◽  
Pere M. Deyà
Keyword(s):  
Ab Initio ◽  
Substituent Effects ◽  
Halogen Bonding ◽  
Ab Initio Study

scholarly journals Electrostatically enhanced F⋯F interactions through hydrogen bonding, halogen bonding and metal coordination: an ab initio study

2016 ◽  
Vol 18 (30) ◽  
pp. 20381-20388 ◽  
Author(s):  
Antonio Bauzá ◽  
Antonio Frontera
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Halogen Bonding ◽  
Metal Coordination ◽  
Ab Initio Study

In this manuscript the ability of hydrogen and halogen bonding interactions, as well as metal coordination to enhance F⋯F interactions involving fluorine substituted aromatic moieties has been studied at the RI-MP2/def2-TZVPD level of theory.

The influence of halogen-bonding cooperativity on the hydrogen and lithium bonds: an ab initio study

2018 ◽  
Vol 117 (14) ◽  
pp. 1903-1911 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Parisasadat Mousavian ◽  
Fariba Mohammadian-Sabet
Keyword(s):  
Ab Initio ◽  
Halogen Bonding ◽  
Ab Initio Study

Theoretical ab Initio Study on Cooperativity Effects between Nitro π‐hole and Halogen Bonding Interactions

ChemPhysChem ◽  
2019 ◽  
Vol 20 (9) ◽  
pp. 1135-1144 ◽  
Author(s):  
Bartomeu Galmés ◽  
Daniel Martínez ◽  
Maria F. Infante‐Carrió ◽  
Antonio Franconetti ◽  
Antonio Frontera
Keyword(s):  
Ab Initio ◽  
Halogen Bonding ◽  
Ab Initio Study ◽  
Cooperativity Effects

Hydrogen and Halogen Bonding on The Diamond (100)2 × 1 Surface: An Ab Initio Study

1994 ◽  
Vol 349 ◽  
Author(s):  
Terttu I. Hukka ◽  
Tapani A. Pakkanen ◽  
Mark P. D'evelyn
Keyword(s):  
Bond Strength ◽  
Ab Initio ◽  
Bond Formation ◽  
Halogen Bonding ◽  
Carbon Layer ◽  
Diamond Growth ◽  
Carbon Clusters ◽  
Molecular Orbital Calculations ◽  
Ab Initio Study ◽  
Bond Energies

ABSTRACTThis work addresses mechanistic issues in conventional and halogen-assisted diamond growth via ab initio molecular orbital calculations on hydrogenated and halogenated carbon clusters (C9H12Xi, X=H, F, or Cl; i=O, 1, or 2) as models of the dimer-reconstructed diamond (100)2× 1 surface. The dimer bond lengths (XC-CX, XC-C., C=C) and the C-X and C=C π bond energies have been determined along with the effects of lattice constraints. The calculations show that dimer bonds are longer in clusters where only the topmost carbon layer is allowed to relax and the remaining carbon atoms are constrained to lie at diamond lattice positions than in fully relaxed clusters. The calculations also predict that the first C-X bond strength is approximately the same in constrained and fully relaxed clusters and that the second C-X bond is distinctly weaker due to π bond formation, particularly in fully relaxed clusters. These results indicate that the π bond between dimer atoms on the clean (100)-(2× 1) surface is weakened considerably by the constraints imposed by the lattice but is quite important nonetheless.

Ab initio study of reactions between halogen atoms and various fuel molecules by Gaussian-2 theory

2000 ◽  
Vol 79 (1-2) ◽  
pp. 77-86 ◽  
Author(s):  
Shigeo Kondo ◽  
Kazuaki Tokuhashi ◽  
Akifumi Takahashi ◽  
Masahiro Kaise
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Halogen Atoms

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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