Pregled bibliografske jedinice broj: 82183
A computational study of proton affinities of sesqui- and sester-7-azabicyclo[2.2.1]heptanes
A computational study of proton affinities of sesqui- and sester-7-azabicyclo[2.2.1]heptanes // Article 23, The eight electronic computational chemistry conference (ECCC-8) / Topper, Robert Q. (ur.).
New York (NY): -, 2002. str. - (poster, međunarodna recenzija, cjeloviti rad (in extenso), znanstveni)
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Naslov
A computational study of proton affinities of sesqui- and sester-7-azabicyclo[2.2.1]heptanes
Autori
Margetić, Davor ; Warrener, Ronald N. ; Butler, Douglas N.
Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni
Izvornik
Article 23, The eight electronic computational chemistry conference (ECCC-8)
/ Topper, Robert Q. - New York (NY), 2002
Skup
The eight electronic computational chemistry conference (ECCC-8)
Mjesto i datum
Sjedinjene Američke Države, 06.03.2002. - 01.04.2002
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
DFT; calculations; proton affinities
Sažetak
RHF/6-31G* calculations, followed by single point energy estimations at the B3LYP/6-31+G**//RHF/6-31G* level were employed in a systematic computational study to estimate gas- phase proton affinities (PA) of selected sesqui- and sester-7-azabicyclo [2.2.1]norbornanes. Our calculations indicate that the basicities of the bridging nitrogen atoms are affected by their incorporation into a bicyclo[2.2.1]heptane framework. Furthermore, proximity effects of intramolecular hydrogen bonding plays an important role to increase basicity of fused 7-azanorbornanes in those cases where there is possibility of nitrogen bound hydrogen to bind to a neighbouring heteroatom at the adjacent 7-norbornane position.
Izvorni jezik
Engleski
