The ethyl cation as proton donor for dihydrogen bonds in the (m=1 or 2 and n=1 or 2) complex: A theoretical study

2009 ◽  
Vol 12 (11) ◽  
pp. 1142-1144 ◽  
Author(s):  
Boaz G. Oliveira ◽  
Mário L.A.A. Vasconcellos
Keyword(s):  
Theoretical Study ◽  
Proton Donor ◽  
Dihydrogen Bonds ◽  
Ethyl Cation

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.

Theoretical study of hydrogen bonds between acetylene and selected proton donor systems

2004 ◽  
Vol 101 (2) ◽  
pp. 186-200 ◽  
Author(s):  
A. Bende ◽  
Á. Vibók ◽  
G. J. Halász ◽  
S. Suhai
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Study ◽  
Proton Donor

Hydrogen Bonding in Mimics of Watson–Crick Base Pairs Involving CH Proton Donor and F Proton Acceptor Groups: A Theoretical Study

ChemPhysChem ◽  
2004 ◽  
Vol 5 (4) ◽  
pp. 481-487 ◽  
Author(s):  
Célia Fonseca Guerra ◽  
F. Matthias Bickelhaupt ◽  
Evert Jan Baerends
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Proton Donor ◽  
Proton Acceptor ◽  
Base Pairs

Theoretical study on gas-phase proton transfer reactions between π-proton-donor and π-acceptor systems

2001 ◽  
Vol 348 (1-2) ◽  
pp. 95-101 ◽  
Author(s):  
Zheng-wang Qu ◽  
Hui Zhu ◽  
Shu-hua Ma ◽  
Hong Xu ◽  
Rubo Zhang ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Gas Phase ◽  
Theoretical Study ◽  
Proton Donor ◽  
Transfer Reactions ◽  
Proton Transfer Reactions

Theoretical Study of Dihydrogen Bonds between (XH)2, X = Li, Na, BeH, and MgH, and Weak Hydrogen Bond Donors (HCN, HNC, and HCCH)

2006 ◽  
Vol 110 (34) ◽  
pp. 10279-10286 ◽  
Author(s):  
Ibon Alkorta ◽  
Krzysztof Zborowski ◽  
Jose Elguero ◽  
Mohammad Solimannejad
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Weak Hydrogen Bond ◽  
Dihydrogen Bonds ◽  
Hydrogen Bond Donors

Theoretical study of N(C)-H⋯H-B multi-dihydrogen bonds

2009 ◽  
Vol 54 (7) ◽  
pp. 1182-1189 ◽  
Author(s):  
Yuan Kun ◽  
YanZhi Liu ◽  
LingLing Lü
Keyword(s):  
Theoretical Study ◽  
Dihydrogen Bonds
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