scholarly journals Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogeno ligands: Modeling the trans-influence of halogenido ligands

2015 ◽  
Vol 80 (3) ◽  
pp. 329-342
Author(s):  
Ivana Djordjevic ◽  
Sonja Grubisic ◽  
Milos Milcic ◽  
Svetozar Niketic
Keyword(s):  
Force Field ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Halogen Bonds ◽  
Ammine Complexes ◽  
Frequency Shifts ◽  
Trans Influence ◽  
Fitting Method ◽  
Partial Atomic Charges ◽  
Consistent Force Field

An approach to model the trans-influence using partial atomic charges derived from the molecular electrostatic potential by means of the restrained electrostatic potential (RESP) fitting method is exemplified on a series of halogenido-ammine octahedral chromium(III) complexes. RESP charges incorporated in our vibrationally optimized consistent force field account for second-order phenomena, improve the modeling and assignment of skeletal vibrations, and reproduce the trends in frequency shifts along the (F, Cl, Br, I) series. In addition, a supplementary statistical analysis is given for Cr-halogen bonds in crystal structures from CSD.

Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts

1995 ◽  
Vol 73 (4) ◽  
pp. 483-488 ◽  
Author(s):  
Helena Hagelin ◽  
Jane S. Murray ◽  
Peter Politzer ◽  
Tore Brinck ◽  
Michel Berthelot
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Ionization Energy ◽  
Molecular Electrostatic Potential ◽  
Molecular Surface ◽  
Frequency Shifts ◽  
Average Local Ionization Energy ◽  
Hydrogen Bond Acidity ◽  
Ab Initio Hf

Family-independent relationships between computed molecular surface properties and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts are presented. The molecular surface quantities, computed at the ab initio HF/6-31G* level, are primarily related to the electrostatic potential of the molecule, but also include the average local ionization energy on its surface. Keywords: hydrogen bond acidity/basicity, O–H frequency shifts, molecular electrostatic potential.

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

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