Protonated Ethane. A Theoretical Investigation of C2H7+ Structures and Energies

Uncommon hydrogen bonds between a non-classical ethyl cation and π hydrocarbons: a preliminary study

“…?G(d,p) calculations. The value of 1.3765 Å obtained for the RC1-C2 bond length is similar to those obtained by other methods, such as QCISD(T), CBS-Q [47], and MP2(FULL)/6-31G(d,p) [48]. It can therefore be argued that the B3LYP hybrid functional and 6-311?…”

“…Interestingly, a large number of theoretical studies of the ethyl cation and its hyperconjugation effect have been reported, including the classic work done by Pople [40][41][42] and others [43][44][45]. However, Zuilhof et al [46] and Carneiro et al [47] analyzed the molecular geometry of ethyl cation using the MP2(FULL)/6-31G(d,p) and B3LYP/6-311G(d,p) calculations. At these two levels of theory, the structure of the ethyl cation was characterized by a C 2v point group, although two distinct results for the distance between C1 and C2 carbons (see Fig.…”

“…These RC1-C2 distances lie midway between the experimental data of 1.34 and 1.53 Å for ethene (2a) and ethane (2c) [48], respectively. On the basis of these results [49], we have assumed that a C1-C2 bond length of 1.38 Å is an appropriate parameter for evaluating the hyperconjugation effect of the ethyl cation [46][47][48][49].…”

Translational energy release: Experiment and theory. H2 elimination reactions of small gas phase ions, and correspondence to HH bond activation

“…Precise quantum chemical calculations (Hirao & Yamabe, 1984;de M. Carneiro et al, 1994;East et al, 1998)Ðincluding dynamical calculationsÐhave veri®ed the picture which emerged from an early temperature variable high pressure mass spectrometry study (Hiraoka & Kebarle, 1976), and more recent studies of infrared photodissociation of C 2 H 7 (Yeh, Price, & Lee, 1989), and of observation of fast protium/ deuterium exchange between the seven hydrogen atoms (Heck, de Koning, & Nibbering, 1992). There are three isomers of C 2 H 7 (including the weakly bonded complex C 2 H 5 Á Á Á H 2 ), of which the two covalent forms are separated by a very low barrier.…”

A B3LYP and QTAIM study of a new proton donor for dihydrogen bonds: the case of the C2H5 +···nBeH2 complexes (n = 1 or 2)

“…Interestingly, a large number of theoretical studies of the ethyl cation and its hyperconjugation effect have been reported, including the classic work done by Pople [22] and others [23]. Zuilhof et al [24] and Carneiro et al [25] have also analyzed the molecular geometry of the ethyl cation using the MP2(FULL)/6-31G(d,p) and B3LYP/6-311G(d,p) calculations. At these two levels of theory, the structure of the ethyl cation was characterized using a C 2v point group, although two distinct results for the distance between C1 and C2 carbons (see Fig.…”