Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach

Table 1

Boiling point, in °C, and electronic energy of complex formation (ΔE(complex)), in hartree, from ωB97XD/6-311G++(d,p) level of theory of some 1-alkenes.

Alkene	Boiling point (°C)	ΔE (complex) (hartree)	Number of H-H bonds
Propene	−47.6	−0.0050	2^(a)
But-1-ene	−6.5	−0.0089	6^(a)
Pent-1-ene	30	−0.0102	8
Hex-1-ene	64	−0.0115	10
Hept-1-ene	94	−0.0113	13
Oct-1-ene	121	−0.0141	15

^(a)Two C--H intermolecular interactions.