Dihydrogen bonds and blue-shifting hydrogen bonds: A theoretical study of AH···HCF3 and TH2 ···HCF3 model systems with A = Li or Na and T = Be or Mg

2009 ◽  
Vol 110 (2) ◽  
pp. 307-316 ◽  
Author(s):  
Boaz Galdino de Oliveira ◽  
Mozart Neves Ramos
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Study ◽  
Model Systems ◽  
Dihydrogen Bonds

The covalence and infrared spectra of cationic hydrogen bonds and dihydrogen bonds

2014 ◽  
Vol 13 (07) ◽  
pp. 1450060 ◽  
Author(s):  
Boaz G. Oliveira
Keyword(s):  
Hydrogen Bonds ◽  
Bond Length ◽  
Infrared Spectra ◽  
Theoretical Study ◽  
Interaction Strength ◽  
Covalent Character ◽  
Frequency Shifts ◽  
Dihydrogen Bonds ◽  
Length Reduction ◽  
Ethyl Cation

A theoretical study of hydrogen bonds and dihydrogen bonds formed by ethyl cation, hydrocarbons and magnesium hydride is presented with calculations performed at the BHandHLYP/6-31G(d,p) level of theory. The structural results and IR analyses demonstrated great insights, mainly the strengthening and weakness of the CC bond of the ethyl cation and π or pseudo-π bonds, respectively. The interaction strength was measured through the supermolecule as well as by means of additional approaches. The QTAIM calculations were applied to characterize not only the intermolecular interactions but specifically the covalent character in the H + ⋯ π, H + ⋯ pseudo-π and H + ⋯ H contacts. The NBO calculations were useful to interpret the polarization on the CC bond and whether this effect is related with the bond length reduction as well as increase of charge density and frequency shifts.

Hydrogen bonds between phthalimide and hydrogen fluoride: A theoretical study

2011 ◽  
Vol 111 (7-8) ◽  
pp. 1387-1394 ◽  
Author(s):  
NatháLia B. de Lima ◽  
Victor H. Rusu ◽  
Mozart N. Ramos
Keyword(s):  
Hydrogen Bonds ◽  
Hydrogen Fluoride ◽  
Theoretical Study

NMR Studies of Coupled Low- and High-Barrier Hydrogen Bonds in Pyridoxal-5‘-phosphate Model Systems in Polar Solution

2007 ◽  
Vol 129 (19) ◽  
pp. 6313-6327 ◽  
Author(s):  
Shasad Sharif ◽  
Gleb S. Denisov ◽  
Michael D. Toney ◽  
Hans-Heinrich Limbach
Keyword(s):  
Hydrogen Bonds ◽  
Model Systems ◽  
Nmr Studies ◽  
Polar Solution

The vibrational spectroscopy of the coordinated azide anion; a theoretical study

2016 ◽  
Vol 18 (1) ◽  
pp. 414-425 ◽  
Author(s):  
Eliano Diana ◽  
Karl Gatterer ◽  
Sidney F. A. Kettle
Keyword(s):  
Group Theory ◽  
Vibrational Spectroscopy ◽  
Vibrational Spectra ◽  
Theoretical Study ◽  
Model Systems ◽  
Related Model ◽  
Azide Anion ◽  
Charge Distributions

DFT has been used to model azide complexes and related model systems, in order to provide an understanding of azide vibrational spectra. The spectra are controlled by the charge distributions and the metal involved. This means that a group theory-based approach will seldom enable an interpretation, even though the azide groups are commonly vibrationally coupled.

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