The Ionic Hydrogen Bond

Hydrogen bonds and ionic interactions in Guanidine/Guanidinium complexes: a computational case study

“…Thus, B3LYP/TZVP, MP2/aug-cc-pvDZ, CBS-QB3, and G3MP2 gave E I around -463 to -475 kJ mol -1 and the other methods provided values between -437.7 and -449.1 kJ mol -1 . It is remarkable that these E I values are much larger than the maximum energy expected for IHBs (a one-third of a covalent bond, around -145 kJ mol -1 ) [18].…”

“…Hence, DFT methods provided different values (-95.98 or -105.77 kJ mol -1 ), MP2 values vary between -91.7 and -101.7 kJ mol -1 and the composite methods provided values around -102.5 kJ mol -1 ; all of them within the range proposed for IHB [18]. Finally, the complex formed between both ionic species (GH 1 ÁÁÁCl 2 ) yield very large E I always larger than -437 kJ mol -1 .…”

“…As mentioned before many authors searched for an answer to these questions [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16]. For example, in the recently published review of Meot-Ner [18] on ionic HB (IHB), B-H ? ÁÁÁB' and A-HÁÁÁA 0-complexes are described as a special class of HB complexes formed between ions and molecules, with bonds strengths between 20 and 145 kJ mol -1 , about a one-third of the strength of covalent bonds.…”

Novel type of mixed O–H···N/O–H···π hydrogen bonds: monohydrate of pyridine

“…Therefore investigation of nature and characteristics of hydrogen bonds was a subject of numerous papers (for some reviews see, for example ref. [1][2][3]). …”

Aqueous solutions: state of the art in ab initio molecular dynamics

“…The nature of the HB has been a subject of intense investigation in the literature [55][56][57]. Owing to its quantum nature, the strength of the HB is delicately tuned by the coupling of several [58].…”