Sixteen valence-electron species containing boron: structural diversity abounds

[B, C, F, H₂] and [B, N, O, H₂] have been investigated via high level ab initio calculations. Both cyclic and acyclic connectivities have been examined for the singlet state. Chemical intuition suggests a ketene-like structure for each system, with the general form H₂XBY, where X = C or N and Y = F or O. The calculations yield a variety of possible structures for these species, including both cyclic and the expected acyclic, hydrogen-bonded and fluorine-bridged. Eight minima have been located for [B, C, F, H₂] at both calculational levels. Fifteen minima have been located for [B, N, O, H₂]. Barriers to the rearrangements between isomers in the [B, C, F, H₂] system have also been evaluated. AIM and NBO analyses have been carried out to gain an understanding of the bonding in the various isomeric forms of [B, C, F, H₂] and [B, N, O, H₂].

Name thesis:degree_name

M.S.

Level thesis:degree_level

Masters

Discipline thesis:degree_discipline

Chemistry (MU)

Grantor dc:publisher

University of Missouri--Columbia

Year dc:date.issued

2005

Author dc:creator

• Corum, Aaron K.

Advisor dc:contributor.advisor

• Deakyne, Carol A.

Language dc:language.iso

eng, English

Handle dc:identifier.uri

http://hdl.handle.net/10355/4303

OAI identifier oai:identifier

oai:mospace.umsystem.edu:10355/4303