title: Probing a General Rule towards Thermodynamic Stabilities of Mono BN-doped Lower Polyenes.
abstract: The BN-doped organic analogues are interesting as aliphatic amineboranes for hydrogen storage, precursors for aromatic borazines and adsorbent cage azaboranes. However, BN-doped aliphatic polyenes remained undeveloped. Herein, we perform theoretical calculations on two mono BN-doped aliphatic lower polyenes, 1,3-butadiene and 1,3,5-hexatriene. A general rule is proposed, i.e., isomers with terminal nitrogen and directly BN-connected, N-B(R), in particular, are of significant thermodynamic stability as compared with their inverse analogues (where boron is at the terminal position). The N-B(R) type isomers are found to be the most stable ones in both polyenes. Isomers with terminal B and N are of intermediate stability. Highly destabilized isomers are those with one terminal methylene group and one terminal heteroatom in the butadiene series, and two terminal methylene groups in the hexatriene series. Rules established here may lead researchers to synthesize isomers with particular thermodynamic stability.
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.|Institute of Chemistry, University of the Punjab, Quaid-i-Azam (New) Campus, Box 54590, Lahore, Pakistan.
authors.forename: Alvi Muhammad
authors.initials: AM
authors.lastname: Rouf
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
authors.forename: Jingjing
authors.initials: J
authors.lastname: Wu
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
authors.forename: Jun
authors.identifier: http://orcid.org/0000-0002-2099-3156
authors.initials: J
authors.lastname: Zhu
keywords: bond dissociation energy; density functional calculations; doping; polyenes; thermodynamic stability