Theoretical study of dihydrogen bonds in HnMH⋯HArF and HnMH⋯HKrF complexes (n=1–3; M=Be, Al, Ga, Si, Ge)

2006 ◽  
Vol 324 (2-3) ◽  
pp. 459-464 ◽  
Author(s):  
Mohammad Solimannejad ◽  
Ibon Alkorta
Keyword(s):  
Theoretical Study ◽  
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.

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

Theoretical study of the interaction between HNZ (Z = O, S) and H2XNH2 (X = B, Al). Conventional and dihydrogen bonds

2008 ◽  
Vol 10 (33) ◽  
pp. 5105 ◽  
Author(s):  
Nguyen Tien Trung ◽  
Tran Thanh Hue ◽  
Minh Tho Nguyen ◽  
Thérèse Zeegers-Huyskens
Keyword(s):  
Theoretical Study ◽  
Dihydrogen Bonds
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