Protonation Effect on C-N Bond Length of Alkylamines Studied by Molecular Orbital Calculations
2000 ◽
Vol 55
(9-10)
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pp. 769-771
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Keyword(s):
Abstract Molecular orbital calculations were performed for the six saturated alkylamines (CH3NH2 , (CH3)2 NH, (CH 3)3 N, CH 3CH2NH2 , (CH3)2 CHNH2 , (CH3)3 CNH2), their protonated cations (CH3NH3 + , (CH3)2NH2 + , (CH3)3NH + , CH3CH2NH3 + , (CH3)2CHNH3 + , (CH3)3CNH3+), and (CH3)4 N + using the Hartree-Fock, second-order M0ller-Plesset, and density functional theory methods with the 6-311+G(d,p) basis set. Protonation lengthens the C-N bonds of the amines by 0.05 -0.08 Å and shortens the C-C bonds of CH3CH2NH2, (CH3)2CHNH2 , and (CH3)3CNH2 by ca. 0.01 Å.
2018 ◽
Vol 22
(2)
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pp. 1-11
Keyword(s):
2012 ◽
Vol 136
(15)
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pp. 154101
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1994 ◽
Vol 101
(9)
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pp. 7788-7794
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2008 ◽
Vol 129
(3)
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pp. 034111
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Keyword(s):
2008 ◽
Vol 63
(3-4)
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pp. 175-182
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